(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one

C25H31ClN6O3 — CID 163880999

IUPAC(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2CO)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6O3/c1-16(2)27-9-22(17-3-5-18(26)6-4-17)25(34)31-10-19-12-35-13-20(11-31)32(19)24-21-7-8-30(15-33)23(21)28-14-29-24/h3-8,14,16,19-20,22,27,33H,9-13,15H2,1-2H3/t19?,20?,22-/m1/s1
InChIKeyPTELKEJDPFZOFX-QETWGEEDSA-N
MW499.02 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 163880999) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID163880999
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2CO)c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6O3/c1-16(2)27-9-22(17-3-5-18(26)6-4-17)25(34)31-10-19-12-35-13-20(11-31)32(19)24-21-7-8-30(15-33)23(21)28-14-29-24/h3-8,14,16,19-20,22,27,33H,9-13,15H2,1-2H3/t19?,20?,22-/m1/s1
InChIKeyPTELKEJDPFZOFX-QETWGEEDSA-N
XLogP2.23
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

[(2S)-2-(4-chlorophenyl)-3-oxo-3-[9-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]propyl] N-tert-butyl-N-propan-2-ylcarbamate
CID 168860728
(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one
CID 165007875
(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038054
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 168727476
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24951226
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 70678250
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-(5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165102435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one (CID 163880999) is (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CC2COCC(C1)N2c1ncnc2c1ccn2CO)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is PTELKEJDPFZOFX-QETWGEEDSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-16(2)27-9-22(17-3-5-18(26)6-4-17)25(34)31-10-19-12-35-13-20(11-31)32(19)24-21-7-8-30(15-33)23(21)28-14-29-24/h3-8,14,16,19-20,22,27,33H,9-13,15H2,1-2H3/t19?,20?,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 499.02 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[9-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 163880999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).