1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C29H34N6O3 — CID 90994264

IUPAC1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c2ccccc2)cc1
InChIInChI=1S/C29H34N6O3/c1-19(2)35-18-24-26(28(35)37)31-29(34-16-14-33(15-17-34)20(3)36)32-27(24)30-25(21-8-6-5-7-9-21)22-10-12-23(38-4)13-11-22/h5-13,18-19,25,37H,14-17H2,1-4H3,(H,30,31,32)
InChIKeyULDVKLSAZJLSIF-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.60
Rot. Bonds7

About 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90994264) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90994264
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c2ccccc2)cc1
InChIInChI=1S/C29H34N6O3/c1-19(2)35-18-24-26(28(35)37)31-29(34-16-14-33(15-17-34)20(3)36)32-27(24)30-25(21-8-6-5-7-9-21)22-10-12-23(38-4)13-11-22/h5-13,18-19,25,37H,14-17H2,1-4H3,(H,30,31,32)
InChIKeyULDVKLSAZJLSIF-UHFFFAOYSA-N
XLogP4.60
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 91518831
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90844132
1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90782463
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
1-[4-[4-[[(1R)-1-(4-ethoxy-2-fluorophenyl)ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91104228
1-[4-[7-hydroxy-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91238119
4-(benzhydrylamino)-2-(diethylamino)-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 91150284
1-[4-[7-hydroxy-4-[(8-methylquinolin-6-yl)methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91566814
2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90759394
1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91607475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90994264) is 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is COc1ccc(C(Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is ULDVKLSAZJLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-19(2)35-18-24-26(28(35)37)31-29(34-16-14-33(15-17-34)20(3)36)32-27(24)30-25(21-8-6-5-7-9-21)22-10-12-23(38-4)13-11-22/h5-13,18-19,25,37H,14-17H2,1-4H3,(H,30,31,32).
What are the key properties of 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90994264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).