N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine

C23H41N5 — CID 66903224

IUPACN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
SMILESCCCCCC(C)N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C23H41N5/c1-3-4-7-12-20(2)28-18-11-8-13-21(19-28)25-23-24-15-14-22(26-23)27-16-9-5-6-10-17-27/h14-15,20-21H,3-13,16-19H2,1-2H3,(H,24,25,26)
InChIKeyPXTDUCMLAZPWJL-UHFFFAOYSA-N
MW387.62 g/mol
LogP5.09
Rot. Bonds8

About N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine (PubChem CID 66903224) has the molecular formula C23H41N5 and a molecular weight of 387.62 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
PubChem CID66903224
Molecular FormulaC23H41N5
Molecular Weight387.62 g/mol
Exact Mass387.34
IUPAC NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine
SMILESCCCCCC(C)N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C23H41N5/c1-3-4-7-12-20(2)28-18-11-8-13-21(19-28)25-23-24-15-14-22(26-23)27-16-9-5-6-10-17-27/h14-15,20-21H,3-13,16-19H2,1-2H3,(H,24,25,26)
InChIKeyPXTDUCMLAZPWJL-UHFFFAOYSA-N
XLogP5.09
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66903048
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086379
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904612
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]pentan-1-one
CID 66903713
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112884933
4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine?
The IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine (CID 66903224) is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine.
What is the SMILES notation for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine?
The canonical SMILES for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine is CCCCCC(C)N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine?
The InChIKey is PXTDUCMLAZPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5/c1-3-4-7-12-20(2)28-18-11-8-13-21(19-28)25-23-24-15-14-22(26-23)27-16-9-5-6-10-17-27/h14-15,20-21H,3-13,16-19H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine?
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine has a molecular weight of 387.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-heptan-2-ylazepan-3-amine is sourced from PubChem (CID 66903224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).