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

C27H26FN11O3 — CID 170695356

IUPACtrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(F)c(NCc3cn4cc(C5CC5)nc(N5CC(=O)N(C)C5=O)c4n3)n2)n1
InChIInChI=1S/C27H26FN11O3/c1-13-5-6-29-21(32-13)16-7-17(16)25(41)36-26-31-9-18(28)22(35-26)30-8-15-10-38-11-19(14-3-4-14)34-24(23(38)33-15)39-12-20(40)37(2)27(39)42/h5-6,9-11,14,16-17H,3-4,7-8,12H2,1-2H3,(H2,30,31,35,36,41)/t16-,17-/m0/s1
InChIKeyXMIXUBUENGNCHI-IRXDYDNUSA-N
MW571.58 g/mol
LogP2.39
Rot. Bonds8

About trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 170695356) has the molecular formula C27H26FN11O3 and a molecular weight of 571.58 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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID170695356
Molecular FormulaC27H26FN11O3
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(F)c(NCc3cn4cc(C5CC5)nc(N5CC(=O)N(C)C5=O)c4n3)n2)n1
InChIInChI=1S/C27H26FN11O3/c1-13-5-6-29-21(32-13)16-7-17(16)25(41)36-26-31-9-18(28)22(35-26)30-8-15-10-38-11-19(14-3-4-14)34-24(23(38)33-15)39-12-20(40)37(2)27(39)42/h5-6,9-11,14,16-17H,3-4,7-8,12H2,1-2H3,(H2,30,31,35,36,41)/t16-,17-/m0/s1
InChIKeyXMIXUBUENGNCHI-IRXDYDNUSA-N
XLogP2.39
TPSA163.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 52.39
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-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 170695356) is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(F)c(NCc3cn4cc(C5CC5)nc(N5CC(=O)N(C)C5=O)c4n3)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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is XMIXUBUENGNCHI-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H26FN11O3/c1-13-5-6-29-21(32-13)16-7-17(16)25(41)36-26-31-9-18(28)22(35-26)30-8-15-10-38-11-19(14-3-4-14)34-24(23(38)33-15)39-12-20(40)37(2)27(39)42/h5-6,9-11,14,16-17H,3-4,7-8,12H2,1-2H3,(H2,30,31,35,36,41)/t16-,17-/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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-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]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 2.39, 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-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyrazin-2-yl]methylamino]-5-fluoropyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170695356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).