(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C50H64N20O4 — CID 146497713

IUPAC(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCC(C(O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(CCOc2nn(C)cc2Nc2nccc(-c3c[nH]c4c(NC(=O)[C@@H](C)N5CCN(C)CC5)nccc34)n2)CC1
InChIInChI=1S/C50H64N20O4/c1-8-39(46(72)62-44-42-33(10-13-52-44)35(27-55-42)40-30(2)25-56-50(60-40)58-37-28-66(5)63-47(37)73-7)70-21-17-68(18-22-70)23-24-74-48-38(29-67(6)64-48)59-49-53-14-11-36(57-49)34-26-54-41-32(34)9-12-51-43(41)61-45(71)31(3)69-19-15-65(4)16-20-69/h9-14,25-29,31,39,46,54-55,72H,8,15-24H2,1-7H3,(H,52,62)(H,51,61,71)(H,53,57,59)(H,56,58,60)/t31-,39?,46?/m1/s1
InChIKeyMHKYQUUARIKVEI-KYZJINPWSA-N
MW1009.20 g/mol
LogP4.40
Rot. Bonds19

About (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 146497713) has the molecular formula C50H64N20O4 and a molecular weight of 1009.20 g/mol. Its IUPAC name is (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID146497713
Molecular FormulaC50H64N20O4
Molecular Weight1009.20 g/mol
Exact Mass1008.54
IUPAC Name(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCC(C(O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(CCOc2nn(C)cc2Nc2nccc(-c3c[nH]c4c(NC(=O)[C@@H](C)N5CCN(C)CC5)nccc34)n2)CC1
InChIInChI=1S/C50H64N20O4/c1-8-39(46(72)62-44-42-33(10-13-52-44)35(27-55-42)40-30(2)25-56-50(60-40)58-37-28-66(5)63-47(37)73-7)70-21-17-68(18-22-70)23-24-74-48-38(29-67(6)64-48)59-49-53-14-11-36(57-49)34-26-54-41-32(34)9-12-51-43(41)61-45(71)31(3)69-19-15-65(4)16-20-69/h9-14,25-29,31,39,46,54-55,72H,8,15-24H2,1-7H3,(H,52,62)(H,51,61,71)(H,53,57,59)(H,56,58,60)/t31-,39?,46?/m1/s1
InChIKeyMHKYQUUARIKVEI-KYZJINPWSA-N
XLogP4.40
TPSA261.40 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.20
LogP ≤ 54.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide 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 (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 146497713) is (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is CCC(C(O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)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 (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is MHKYQUUARIKVEI-KYZJINPWSA-N. The full InChI is InChI=1S/C50H64N20O4/c1-8-39(46(72)62-44-42-33(10-13-52-44)35(27-55-42)40-30(2)25-56-50(60-40)58-37-28-66(5)63-47(37)73-7)70-21-17-68(18-22-70)23-24-74-48-38(29-67(6)64-48)59-49-53-14-11-36(57-49)34-26-54-41-32(34)9-12-51-43(41)61-45(71)31(3)69-19-15-65(4)16-20-69/h9-14,25-29,31,39,46,54-55,72H,8,15-24H2,1-7H3,(H,52,62)(H,51,61,71)(H,53,57,59)(H,56,58,60)/t31-,39?,46?/m1/s1.
What are the key properties of (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 1009.20 g/mol, XLogP of 4.40, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[[3-[2-[4-[1-hydroxy-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]butan-2-yl]piperazin-1-yl]ethoxy]-1-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 146497713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).