1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C27H35FN6O3 — CID 90696193

IUPAC1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OCC4CC4)c(F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H35FN6O3/c1-16(2)34-14-21-24(26(34)36)30-27(33-11-9-32(10-12-33)18(4)35)31-25(21)29-17(3)20-7-8-23(22(28)13-20)37-15-19-5-6-19/h7-8,13-14,16-17,19,36H,5-6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m1/s1
InChIKeyQWUJRBPKMDQIHG-QGZVFWFLSA-N
MW510.61 g/mol
LogP4.49
Rot. Bonds8

About 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90696193) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90696193
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OCC4CC4)c(F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H35FN6O3/c1-16(2)34-14-21-24(26(34)36)30-27(33-11-9-32(10-12-33)18(4)35)31-25(21)29-17(3)20-7-8-23(22(28)13-20)37-15-19-5-6-19/h7-8,13-14,16-17,19,36H,5-6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m1/s1
InChIKeyQWUJRBPKMDQIHG-QGZVFWFLSA-N
XLogP4.49
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90696193) is 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OCC4CC4)c(F)c3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is QWUJRBPKMDQIHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-16(2)34-14-21-24(26(34)36)30-27(33-11-9-32(10-12-33)18(4)35)31-25(21)29-17(3)20-7-8-23(22(28)13-20)37-15-19-5-6-19/h7-8,13-14,16-17,19,36H,5-6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 510.61 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90696193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).