cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C27H30N8O — CID 129245402

IUPACcyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H30N8O/c1-17-13-23(30-16-29-17)21-5-6-22-24(14-21)32-27(31-22)33-25-15-20(7-8-28-25)18(2)34-9-11-35(12-10-34)26(36)19-3-4-19/h5-8,13-16,18-19H,3-4,9-12H2,1-2H3,(H2,28,31,32,33)/t18-/m1/s1
InChIKeyXDKMJZQESYHJKI-GOSISDBHSA-N
MW482.59 g/mol
LogP4.08
Rot. Bonds6

About cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129245402) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
PubChem CID129245402
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Namecyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H30N8O/c1-17-13-23(30-16-29-17)21-5-6-22-24(14-21)32-27(31-22)33-25-15-20(7-8-28-25)18(2)34-9-11-35(12-10-34)26(36)19-3-4-19/h5-8,13-16,18-19H,3-4,9-12H2,1-2H3,(H2,28,31,32,33)/t18-/m1/s1
InChIKeyXDKMJZQESYHJKI-GOSISDBHSA-N
XLogP4.08
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129245402) is cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is XDKMJZQESYHJKI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17-13-23(30-16-29-17)21-5-6-22-24(14-21)32-27(31-22)33-25-15-20(7-8-28-25)18(2)34-9-11-35(12-10-34)26(36)19-3-4-19/h5-8,13-16,18-19H,3-4,9-12H2,1-2H3,(H2,28,31,32,33)/t18-/m1/s1.
What are the key properties of cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).