1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol

C46H48N10O2 — CID 69181806

IUPAC1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol
SMILESC[C@H](c1ccccc1)N(c1ncnc2[nH]c(-c3ccc(CN)cc3)cc12)C(O)CN(CCO)Cc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C46H48N10O2/c1-30(34-9-5-3-6-10-34)52-43-38-23-40(53-44(38)49-28-48-43)37-19-15-33(16-20-37)26-55(21-22-57)27-42(58)56(31(2)35-11-7-4-8-12-35)46-39-24-41(54-45(39)50-29-51-46)36-17-13-32(25-47)14-18-36/h3-20,23-24,28-31,42,57-58H,21-22,25-27,47H2,1-2H3,(H,50,51,54)(H2,48,49,52,53)/t30-,31-,42?/m1/s1
InChIKeyRAYCUCSDROTOSF-YGXICHDLSA-N
MW772.96 g/mol
LogP7.58
Rot. Bonds16

About 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol

1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol (PubChem CID 69181806) has the molecular formula C46H48N10O2 and a molecular weight of 772.96 g/mol. Its IUPAC name is 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol.

Molecular Properties

Compound Name1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol
PubChem CID69181806
Molecular FormulaC46H48N10O2
Molecular Weight772.96 g/mol
Exact Mass772.40
IUPAC Name1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol
SMILESC[C@H](c1ccccc1)N(c1ncnc2[nH]c(-c3ccc(CN)cc3)cc12)C(O)CN(CCO)Cc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C46H48N10O2/c1-30(34-9-5-3-6-10-34)52-43-38-23-40(53-44(38)49-28-48-43)37-19-15-33(16-20-37)26-55(21-22-57)27-42(58)56(31(2)35-11-7-4-8-12-35)46-39-24-41(54-45(39)50-29-51-46)36-17-13-32(25-47)14-18-36/h3-20,23-24,28-31,42,57-58H,21-22,25-27,47H2,1-2H3,(H,50,51,54)(H2,48,49,52,53)/t30-,31-,42?/m1/s1
InChIKeyRAYCUCSDROTOSF-YGXICHDLSA-N
XLogP7.58
TPSA168.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.96
LogP ≤ 57.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol 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 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol?
The IUPAC name of 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol (CID 69181806) is 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol.
What is the SMILES notation for 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol?
The canonical SMILES for 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol is C[C@H](c1ccccc1)N(c1ncnc2[nH]c(-c3ccc(CN)cc3)cc12)C(O)CN(CCO)Cc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol?
The InChIKey is RAYCUCSDROTOSF-YGXICHDLSA-N. The full InChI is InChI=1S/C46H48N10O2/c1-30(34-9-5-3-6-10-34)52-43-38-23-40(53-44(38)49-28-48-43)37-19-15-33(16-20-37)26-55(21-22-57)27-42(58)56(31(2)35-11-7-4-8-12-35)46-39-24-41(54-45(39)50-29-51-46)36-17-13-32(25-47)14-18-36/h3-20,23-24,28-31,42,57-58H,21-22,25-27,47H2,1-2H3,(H,50,51,54)(H2,48,49,52,53)/t30-,31-,42?/m1/s1.
What are the key properties of 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol?
1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol has a molecular weight of 772.96 g/mol, XLogP of 7.58, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-[(1R)-1-phenylethyl]amino]-2-[2-hydroxyethyl-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]amino]ethanol is sourced from PubChem (CID 69181806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).