4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine

C21H37N5 — CID 23086135

IUPAC4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
SMILESCCCC(C)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C21H37N5/c1-3-9-18(2)16-25-13-8-10-19(17-25)23-21-22-12-11-20(24-21)26-14-6-4-5-7-15-26/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24)
InChIKeyHWCXXVHZKUGGMB-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.17
Rot. Bonds7

About 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 23086135) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID23086135
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
SMILESCCCC(C)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C21H37N5/c1-3-9-18(2)16-25-13-8-10-19(17-25)23-21-22-12-11-20(24-21)26-14-6-4-5-7-15-26/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24)
InChIKeyHWCXXVHZKUGGMB-UHFFFAOYSA-N
XLogP4.17
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086379
(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
CID 142906400
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
CID 66903224
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66903048
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112884933
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 66903475
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine (CID 23086135) is 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine is CCCC(C)CN1CCCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is HWCXXVHZKUGGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-3-9-18(2)16-25-13-8-10-19(17-25)23-21-22-12-11-20(24-21)26-14-6-4-5-7-15-26/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 359.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 23086135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).