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

C21H36N6 — CID 66904457

IUPACN-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
SMILESNC1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C21H36N6/c22-17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-21-23-12-11-20(25-21)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16,22H2,(H,23,24,25)
InChIKeyBVATZTFLWJLAIW-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.00
Rot. Bonds4

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

N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine (PubChem CID 66904457) has the molecular formula C21H36N6 and a molecular weight of 372.56 g/mol. Its IUPAC name is N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
PubChem CID66904457
Molecular FormulaC21H36N6
Molecular Weight372.56 g/mol
Exact Mass372.30
IUPAC NameN-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
SMILESNC1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C21H36N6/c22-17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-21-23-12-11-20(25-21)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16,22H2,(H,23,24,25)
InChIKeyBVATZTFLWJLAIW-UHFFFAOYSA-N
XLogP3.00
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine (CID 66904457) is N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine is NC1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The InChIKey is BVATZTFLWJLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6/c22-17-7-9-19(10-8-17)27-15-5-6-18(16-27)24-21-23-12-11-20(25-21)26-13-3-1-2-4-14-26/h11-12,17-19H,1-10,13-16,22H2,(H,23,24,25).
What are the key properties of N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine has a molecular weight of 372.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 66904457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).