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

C24H32N6O3 — CID 91431003

IUPAC1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c1
InChIInChI=1S/C24H32N6O3/c1-15(2)30-14-20-21(23(30)32)26-24(29-11-9-28(10-12-29)17(4)31)27-22(20)25-16(3)18-7-6-8-19(13-18)33-5/h6-8,13-16,32H,9-12H2,1-5H3,(H,25,26,27)/t16-/m1/s1
InChIKeyNHVRPMONNUKWHV-MRXNPFEDSA-N
MW452.56 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 91431003) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91431003
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c1
InChIInChI=1S/C24H32N6O3/c1-15(2)30-14-20-21(23(30)32)26-24(29-11-9-28(10-12-29)17(4)31)27-22(20)25-16(3)18-7-6-8-19(13-18)33-5/h6-8,13-16,32H,9-12H2,1-5H3,(H,25,26,27)/t16-/m1/s1
InChIKeyNHVRPMONNUKWHV-MRXNPFEDSA-N
XLogP3.57
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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-[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
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
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 91518831
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90844132
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57479629
1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
CID 158398831
1-[4-[7-hydroxy-4-[(2R)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90795616
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81354994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c(O)n(C(C)C)cc23)c1.
What is the InChIKey of 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?
The InChIKey is NHVRPMONNUKWHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15(2)30-14-20-21(23(30)32)26-24(29-11-9-28(10-12-29)17(4)31)27-22(20)25-16(3)18-7-6-8-19(13-18)33-5/h6-8,13-16,32H,9-12H2,1-5H3,(H,25,26,27)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.56 g/mol, XLogP of 3.57, 6 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-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91431003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).