ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C28H34ClN5O3 — CID 134320437

IUPACethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCCOC(=O)CC1C2CN(C(=O)c3cc4nc(Cl)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@H]12
InChIInChI=1S/C28H34ClN5O3/c1-5-37-27(35)11-20-21-15-32(16-22(20)21)28(36)23-12-25-30-24(29)13-26(34(25)31-23)33(14-17(2)3)18(4)19-9-7-6-8-10-19/h6-10,12-13,17-18,20-22H,5,11,14-16H2,1-4H3/t18-,20?,21+,22?/m0/s1
InChIKeyRHQIJCWGCMLTPN-PMJAUZGISA-N
MW524.07 g/mol
LogP4.88
Rot. Bonds9

About ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 134320437) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID134320437
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Nameethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCCOC(=O)CC1C2CN(C(=O)c3cc4nc(Cl)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@H]12
InChIInChI=1S/C28H34ClN5O3/c1-5-37-27(35)11-20-21-15-32(16-22(20)21)28(36)23-12-25-30-24(29)13-26(34(25)31-23)33(14-17(2)3)18(4)19-9-7-6-8-10-19/h6-10,12-13,17-18,20-22H,5,11,14-16H2,1-4H3/t18-,20?,21+,22?/m0/s1
InChIKeyRHQIJCWGCMLTPN-PMJAUZGISA-N
XLogP4.88
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 134320437) is ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is CCOC(=O)CC1C2CN(C(=O)c3cc4nc(Cl)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@H]12.
What is the InChIKey of ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is RHQIJCWGCMLTPN-PMJAUZGISA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-5-37-27(35)11-20-21-15-32(16-22(20)21)28(36)23-12-25-30-24(29)13-26(34(25)31-23)33(14-17(2)3)18(4)19-9-7-6-8-10-19/h6-10,12-13,17-18,20-22H,5,11,14-16H2,1-4H3/t18-,20?,21+,22?/m0/s1.
What are the key properties of ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 524.07 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 134320437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).