trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C29H29N9O2 — CID 165132322

IUPACtrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5C[C@@H]6C[C@@H]6C5=O)c4n3)ncn2)n1
InChIInChI=1S/C29H29N9O2/c1-15-4-5-30-26(34-15)21-8-22(21)28(39)36-25-9-24(32-14-33-25)31-10-19-13-37-11-17(16-2-3-16)7-23(27(37)35-19)38-12-18-6-20(18)29(38)40/h4-5,7,9,11,13-14,16,18,20-22H,2-3,6,8,10,12H2,1H3,(H2,31,32,33,36,39)/t18-,20-,21-,22-/m0/s1
InChIKeyBVGLUJRYIZZDJG-QESAQDPVSA-N
MW535.61 g/mol
LogP3.44
Rot. Bonds8

About trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165132322) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165132322
Molecular FormulaC29H29N9O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Nametrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5C[C@@H]6C[C@@H]6C5=O)c4n3)ncn2)n1
InChIInChI=1S/C29H29N9O2/c1-15-4-5-30-26(34-15)21-8-22(21)28(39)36-25-9-24(32-14-33-25)31-10-19-13-37-11-17(16-2-3-16)7-23(27(37)35-19)38-12-18-6-20(18)29(38)40/h4-5,7,9,11,13-14,16,18,20-22H,2-3,6,8,10,12H2,1H3,(H2,31,32,33,36,39)/t18-,20-,21-,22-/m0/s1
InChIKeyBVGLUJRYIZZDJG-QESAQDPVSA-N
XLogP3.44
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165132322) is trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5C[C@@H]6C[C@@H]6C5=O)c4n3)ncn2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is BVGLUJRYIZZDJG-QESAQDPVSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-15-4-5-30-26(34-15)21-8-22(21)28(39)36-25-9-24(32-14-33-25)31-10-19-13-37-11-17(16-2-3-16)7-23(27(37)35-19)38-12-18-6-20(18)29(38)40/h4-5,7,9,11,13-14,16,18,20-22H,2-3,6,8,10,12H2,1H3,(H2,31,32,33,36,39)/t18-,20-,21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-[(1S,5R)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).