N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide

C27H33ClN8O2 — CID 170154191

IUPACN-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1N1C=NC(C(=O)N[C@H](CNCc2ccc[nH]2)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H33ClN8O2/c1-18-13-31-27(33-21-7-10-38-11-8-21)35-25(18)36-16-24(32-17-36)26(37)34-23(19-4-2-5-20(28)12-19)15-29-14-22-6-3-9-30-22/h2-6,9,12-13,17,21,23-24,29-30H,7-8,10-11,14-16H2,1H3,(H,34,37)(H,31,33,35)/t23-,24?/m1/s1
InChIKeyBVCPESIVFWFDAQ-MIHMCVIASA-N
MW537.07 g/mol
LogP3.22
Rot. Bonds10

About N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide (PubChem CID 170154191) has the molecular formula C27H33ClN8O2 and a molecular weight of 537.07 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide
PubChem CID170154191
Molecular FormulaC27H33ClN8O2
Molecular Weight537.07 g/mol
Exact Mass536.24
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1N1C=NC(C(=O)N[C@H](CNCc2ccc[nH]2)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H33ClN8O2/c1-18-13-31-27(33-21-7-10-38-11-8-21)35-25(18)36-16-24(32-17-36)26(37)34-23(19-4-2-5-20(28)12-19)15-29-14-22-6-3-9-30-22/h2-6,9,12-13,17,21,23-24,29-30H,7-8,10-11,14-16H2,1H3,(H,34,37)(H,31,33,35)/t23-,24?/m1/s1
InChIKeyBVCPESIVFWFDAQ-MIHMCVIASA-N
XLogP3.22
TPSA119.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.07
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide (CID 170154191) is N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide is Cc1cnc(NC2CCOCC2)nc1N1C=NC(C(=O)N[C@H](CNCc2ccc[nH]2)c2cccc(Cl)c2)C1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide?
The InChIKey is BVCPESIVFWFDAQ-MIHMCVIASA-N. The full InChI is InChI=1S/C27H33ClN8O2/c1-18-13-31-27(33-21-7-10-38-11-8-21)35-25(18)36-16-24(32-17-36)26(37)34-23(19-4-2-5-20(28)12-19)15-29-14-22-6-3-9-30-22/h2-6,9,12-13,17,21,23-24,29-30H,7-8,10-11,14-16H2,1H3,(H,34,37)(H,31,33,35)/t23-,24?/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide has a molecular weight of 537.07 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 170154191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).