(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide

C76H94N30O6 — CID 146497674

IUPAC(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide
SMILESCCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OCCC[C@@H](C(=O)Nc4nccc5c(-c6nc(Nc7cn(C)nc7OC)ncc6C)c[nH]c45)N4CCN(C)CC4)ncc3C)c[nH]c12)N1CCN(CCOc2nn(C)cc2Nc2nccc(-c3c[nH]c4c(NC(=O)[C@@H](C)N5CCN(C)CC5)nccc34)n2)CC1
InChIInChI=1S/C76H94N30O6/c1-11-58(105-32-26-103(27-33-105)34-36-112-73-57(44-102(9)97-73)88-74-80-21-17-54(86-74)51-39-81-62-48(51)14-18-77-65(62)92-68(107)47(4)104-28-22-98(5)23-29-104)69(108)93-66-63-49(15-19-78-66)52(40-82-63)61-46(3)38-85-76(91-61)89-56-43-101(8)96-72(56)111-35-12-13-59(106-30-24-99(6)25-31-106)70(109)94-67-64-50(16-20-79-67)53(41-83-64)60-45(2)37-84-75(90-60)87-55-42-100(7)95-71(55)110-10/h14-21,37-44,47,58-59,81-83H,11-13,22-36H2,1-10H3,(H,77,92,107)(H,78,93,108)(H,79,94,109)(H,80,86,88)(H,84,87,90)(H,85,89,91)/t47-,58?,59+/m1/s1
InChIKeyNODFFPYRSLLBAM-SLXMRPQESA-N
MW1523.79 g/mol
LogP7.15
Rot. Bonds29

About (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide

(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide (PubChem CID 146497674) has the molecular formula C76H94N30O6 and a molecular weight of 1523.79 g/mol. Its IUPAC name is (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide.

Molecular Properties

Compound Name(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide
PubChem CID146497674
Molecular FormulaC76H94N30O6
Molecular Weight1523.79 g/mol
Exact Mass1522.80
IUPAC Name(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide
SMILESCCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OCCC[C@@H](C(=O)Nc4nccc5c(-c6nc(Nc7cn(C)nc7OC)ncc6C)c[nH]c45)N4CCN(C)CC4)ncc3C)c[nH]c12)N1CCN(CCOc2nn(C)cc2Nc2nccc(-c3c[nH]c4c(NC(=O)[C@@H](C)N5CCN(C)CC5)nccc34)n2)CC1
InChIInChI=1S/C76H94N30O6/c1-11-58(105-32-26-103(27-33-105)34-36-112-73-57(44-102(9)97-73)88-74-80-21-17-54(86-74)51-39-81-62-48(51)14-18-77-65(62)92-68(107)47(4)104-28-22-98(5)23-29-104)69(108)93-66-63-49(15-19-78-66)52(40-82-63)61-46(3)38-85-76(91-61)89-56-43-101(8)96-72(56)111-35-12-13-59(106-30-24-99(6)25-31-106)70(109)94-67-64-50(16-20-79-67)53(41-83-64)60-45(2)37-84-75(90-60)87-55-42-100(7)95-71(55)110-10/h14-21,37-44,47,58-59,81-83H,11-13,22-36H2,1-10H3,(H,77,92,107)(H,78,93,108)(H,79,94,109)(H,80,86,88)(H,84,87,90)(H,85,89,91)/t47-,58?,59+/m1/s1
InChIKeyNODFFPYRSLLBAM-SLXMRPQESA-N
XLogP7.15
TPSA387.36 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.79
LogP ≤ 57.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide?
The IUPAC name of (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide (CID 146497674) is (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide.
What is the SMILES notation for (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide?
The canonical SMILES for (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide is CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OCCC[C@@H](C(=O)Nc4nccc5c(-c6nc(Nc7cn(C)nc7OC)ncc6C)c[nH]c45)N4CCN(C)CC4)ncc3C)c[nH]c12)N1CCN(CCOc2nn(C)cc2Nc2nccc(-c3c[nH]c4c(NC(=O)[C@@H](C)N5CCN(C)CC5)nccc34)n2)CC1.
What is the InChIKey of (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide?
The InChIKey is NODFFPYRSLLBAM-SLXMRPQESA-N. The full InChI is InChI=1S/C76H94N30O6/c1-11-58(105-32-26-103(27-33-105)34-36-112-73-57(44-102(9)97-73)88-74-80-21-17-54(86-74)51-39-81-62-48(51)14-18-77-65(62)92-68(107)47(4)104-28-22-98(5)23-29-104)69(108)93-66-63-49(15-19-78-66)52(40-82-63)61-46(3)38-85-76(91-61)89-56-43-101(8)96-72(56)111-35-12-13-59(106-30-24-99(6)25-31-106)70(109)94-67-64-50(16-20-79-67)53(41-83-64)60-45(2)37-84-75(90-60)87-55-42-100(7)95-71(55)110-10/h14-21,37-44,47,58-59,81-83H,11-13,22-36H2,1-10H3,(H,77,92,107)(H,78,93,108)(H,79,94,109)(H,80,86,88)(H,84,87,90)(H,85,89,91)/t47-,58?,59+/m1/s1.
What are the key properties of (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide?
(2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide has a molecular weight of 1523.79 g/mol, XLogP of 7.15, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-[1-methyl-4-[[5-methyl-4-[7-[2-[4-[2-[1-methyl-4-[[4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]piperazin-1-yl]butanoylamino]-1H-pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxy-2-(4-methylpiperazin-1-yl)pentanamide is sourced from PubChem (CID 146497674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).