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

C29H30N10O3 — CID 171473375

IUPACtrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(NCc2cn3cc(C4CC4)cc(N4CC(=O)N(C)C4=O)c3n2)nc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1
InChIInChI=1S/C29H30N10O3/c1-15-6-7-30-25(32-15)20-10-21(20)27(41)36-28-33-16(2)8-23(35-28)31-11-19-13-38-12-18(17-4-5-17)9-22(26(38)34-19)39-14-24(40)37(3)29(39)42/h6-9,12-13,17,20-21H,4-5,10-11,14H2,1-3H3,(H2,31,33,35,36,41)/t20-,21-/m0/s1
InChIKeyLKULILFSBPMQBC-SFTDATJTSA-N
MW566.63 g/mol
LogP3.16
Rot. Bonds8

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

trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 171473375) has the molecular formula C29H30N10O3 and a molecular weight of 566.63 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID171473375
Molecular FormulaC29H30N10O3
Molecular Weight566.63 g/mol
Exact Mass566.25
IUPAC Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(NCc2cn3cc(C4CC4)cc(N4CC(=O)N(C)C4=O)c3n2)nc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1
InChIInChI=1S/C29H30N10O3/c1-15-6-7-30-25(32-15)20-10-21(20)27(41)36-28-33-16(2)8-23(35-28)31-11-19-13-38-12-18(17-4-5-17)9-22(26(38)34-19)39-14-24(40)37(3)29(39)42/h6-9,12-13,17,20-21H,4-5,10-11,14H2,1-3H3,(H2,31,33,35,36,41)/t20-,21-/m0/s1
InChIKeyLKULILFSBPMQBC-SFTDATJTSA-N
XLogP3.16
TPSA150.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-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-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 171473375) is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1cc(NCc2cn3cc(C4CC4)cc(N4CC(=O)N(C)C4=O)c3n2)nc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is LKULILFSBPMQBC-SFTDATJTSA-N. The full InChI is InChI=1S/C29H30N10O3/c1-15-6-7-30-25(32-15)20-10-21(20)27(41)36-28-33-16(2)8-23(35-28)31-11-19-13-38-12-18(17-4-5-17)9-22(26(38)34-19)39-14-24(40)37(3)29(39)42/h6-9,12-13,17,20-21H,4-5,10-11,14H2,1-3H3,(H2,31,33,35,36,41)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 566.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-6-methylpyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171473375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).