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

C28H28N10O3 — CID 171758742

IUPACtrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESCc1nccc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)ncn2)n1
InChIInChI=1S/C28H28N10O3/c1-15-29-6-5-21(33-15)19-8-20(19)27(40)35-24-9-23(31-14-32-24)30-10-18-12-37-11-17(16-3-4-16)7-22(26(37)34-18)38-13-25(39)36(2)28(38)41/h5-7,9,11-12,14,16,19-20H,3-4,8,10,13H2,1-2H3,(H2,30,31,32,35,40)/t19-,20-/m0/s1
InChIKeyYMFMMRZMQRGAFW-PMACEKPBSA-N
MW552.60 g/mol
LogP2.85
Rot. Bonds8

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

trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide (PubChem CID 171758742) has the molecular formula C28H28N10O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide
PubChem CID171758742
Molecular FormulaC28H28N10O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Nametrans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESCc1nccc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)ncn2)n1
InChIInChI=1S/C28H28N10O3/c1-15-29-6-5-21(33-15)19-8-20(19)27(40)35-24-9-23(31-14-32-24)30-10-18-12-37-11-17(16-3-4-16)7-22(26(37)34-18)38-13-25(39)36(2)28(38)41/h5-7,9,11-12,14,16,19-20H,3-4,8,10,13H2,1-2H3,(H2,30,31,32,35,40)/t19-,20-/m0/s1
InChIKeyYMFMMRZMQRGAFW-PMACEKPBSA-N
XLogP2.85
TPSA150.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-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-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide (CID 171758742) is trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide is Cc1nccc([C@H]2C[C@@H]2C(=O)Nc2cc(NCc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)ncn2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide?
The InChIKey is YMFMMRZMQRGAFW-PMACEKPBSA-N. The full InChI is InChI=1S/C28H28N10O3/c1-15-29-6-5-21(33-15)19-8-20(19)27(40)35-24-9-23(31-14-32-24)30-10-18-12-37-11-17(16-3-4-16)7-22(26(37)34-18)38-13-25(39)36(2)28(38)41/h5-7,9,11-12,14,16,19-20H,3-4,8,10,13H2,1-2H3,(H2,30,31,32,35,40)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 2.85, 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-[6-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]-2-(2-methylpyrimidin-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171758742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).