trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C31H32N10O5 — CID 165132250

IUPACtrans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(N[C@H](C)c3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)nc(OCC=O)n2)n1
InChIInChI=1S/C31H32N10O5/c1-16-6-7-32-27(33-16)20-11-21(20)29(44)36-25-12-24(37-30(38-25)46-9-8-42)34-17(2)22-14-40-13-19(18-4-5-18)10-23(28(40)35-22)41-15-26(43)39(3)31(41)45/h6-8,10,12-14,17-18,20-21H,4-5,9,11,15H2,1-3H3,(H2,34,36,37,38,44)/t17-,20+,21+/m1/s1
InChIKeyWYQVWMOCPMAXFF-QMMLZNLJSA-N
MW624.66 g/mol
LogP2.99
Rot. Bonds11

About trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165132250) has the molecular formula C31H32N10O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165132250
Molecular FormulaC31H32N10O5
Molecular Weight624.66 g/mol
Exact Mass624.26
IUPAC Nametrans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(N[C@H](C)c3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)nc(OCC=O)n2)n1
InChIInChI=1S/C31H32N10O5/c1-16-6-7-32-27(33-16)20-11-21(20)29(44)36-25-12-24(37-30(38-25)46-9-8-42)34-17(2)22-14-40-13-19(18-4-5-18)10-23(28(40)35-22)41-15-26(43)39(3)31(41)45/h6-8,10,12-14,17-18,20-21H,4-5,9,11,15H2,1-3H3,(H2,34,36,37,38,44)/t17-,20+,21+/m1/s1
InChIKeyWYQVWMOCPMAXFF-QMMLZNLJSA-N
XLogP2.99
TPSA176.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide 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 trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165132250) is trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(N[C@H](C)c3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)nc(OCC=O)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is WYQVWMOCPMAXFF-QMMLZNLJSA-N. The full InChI is InChI=1S/C31H32N10O5/c1-16-6-7-32-27(33-16)20-11-21(20)29(44)36-25-12-24(37-30(38-25)46-9-8-42)34-17(2)22-14-40-13-19(18-4-5-18)10-23(28(40)35-22)41-15-26(43)39(3)31(41)45/h6-8,10,12-14,17-18,20-21H,4-5,9,11,15H2,1-3H3,(H2,34,36,37,38,44)/t17-,20+,21+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[6-[[(1R)-1-[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-2-(2-oxoethoxy)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).