6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine

C20H25N7 — CID 75433494

IUPAC6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine
SMILESc1ccc2[nH]c(N3CCCN(c4cc(NCC5CC5)ncn4)CC3)nc2c1
InChIInChI=1S/C20H25N7/c1-2-5-17-16(4-1)24-20(25-17)27-9-3-8-26(10-11-27)19-12-18(22-14-23-19)21-13-15-6-7-15/h1-2,4-5,12,14-15H,3,6-11,13H2,(H,24,25)(H,21,22,23)
InChIKeyLGAFOUNQRUQHOT-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.89
Rot. Bonds5

About 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine

6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine (PubChem CID 75433494) has the molecular formula C20H25N7 and a molecular weight of 363.47 g/mol. Its IUPAC name is 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine
PubChem CID75433494
Molecular FormulaC20H25N7
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine
SMILESc1ccc2[nH]c(N3CCCN(c4cc(NCC5CC5)ncn4)CC3)nc2c1
InChIInChI=1S/C20H25N7/c1-2-5-17-16(4-1)24-20(25-17)27-9-3-8-26(10-11-27)19-12-18(22-14-23-19)21-13-15-6-7-15/h1-2,4-5,12,14-15H,3,6-11,13H2,(H,24,25)(H,21,22,23)
InChIKeyLGAFOUNQRUQHOT-UHFFFAOYSA-N
XLogP2.89
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-6-(4-phenoxypiperidin-1-yl)pyrimidin-4-amine
CID 126813706
N-(cyclopropylmethyl)-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyrimidin-4-amine
CID 84590310
N-[3-(1H-benzimidazol-2-yl)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133359380
N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 84590308
2-[4-(cyclopentylmethoxy)piperidin-1-yl]-1H-benzimidazole
CID 133410848
6-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 72851412
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-1H-benzimidazole
CID 125423881
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263
6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 166189625
(1R)-1-[1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 97245444
2-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814248

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine (CID 75433494) is 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine is c1ccc2[nH]c(N3CCCN(c4cc(NCC5CC5)ncn4)CC3)nc2c1.
What is the InChIKey of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine?
The InChIKey is LGAFOUNQRUQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7/c1-2-5-17-16(4-1)24-20(25-17)27-9-3-8-26(10-11-27)19-12-18(22-14-23-19)21-13-15-6-7-15/h1-2,4-5,12,14-15H,3,6-11,13H2,(H,24,25)(H,21,22,23).
What are the key properties of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine?
6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine has a molecular weight of 363.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 75433494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).