trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C28H29N11O3 — CID 171473414

IUPACtrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2nc(C)nc(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)NC5=O)c4n3)n2)n1
InChIInChI=1S/C28H29N11O3/c1-14-6-7-29-23(30-14)19-9-20(19)25(41)35-26-31-15(2)32-27(36-26)37(3)11-18-12-38-10-17(16-4-5-16)8-21(24(38)33-18)39-13-22(40)34-28(39)42/h6-8,10,12,16,19-20H,4-5,9,11,13H2,1-3H3,(H,34,40,42)(H,31,32,35,36,41)/t19-,20-/m0/s1
InChIKeyOQBRRBNXMOVTHN-PMACEKPBSA-N
MW567.61 g/mol
LogP2.24
Rot. Bonds8

About trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 171473414) has the molecular formula C28H29N11O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID171473414
Molecular FormulaC28H29N11O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2nc(C)nc(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)NC5=O)c4n3)n2)n1
InChIInChI=1S/C28H29N11O3/c1-14-6-7-29-23(30-14)19-9-20(19)25(41)35-26-31-15(2)32-27(36-26)37(3)11-18-12-38-10-17(16-4-5-16)8-21(24(38)33-18)39-13-22(40)34-28(39)42/h6-8,10,12,16,19-20H,4-5,9,11,13H2,1-3H3,(H,34,40,42)(H,31,32,35,36,41)/t19-,20-/m0/s1
InChIKeyOQBRRBNXMOVTHN-PMACEKPBSA-N
XLogP2.24
TPSA163.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-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-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 171473414) is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2nc(C)nc(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)NC5=O)c4n3)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is OQBRRBNXMOVTHN-PMACEKPBSA-N. The full InChI is InChI=1S/C28H29N11O3/c1-14-6-7-29-23(30-14)19-9-20(19)25(41)35-26-31-15(2)32-27(36-26)37(3)11-18-12-38-10-17(16-4-5-16)8-21(24(38)33-18)39-13-22(40)34-28(39)42/h6-8,10,12,16,19-20H,4-5,9,11,13H2,1-3H3,(H,34,40,42)(H,31,32,35,36,41)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-6-methyl-1,3,5-triazin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171473414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).