6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine

C23H29Cl3N4O — CID 58127135

IUPAC6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESNC1CCC(Cc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C23H29Cl3N4O/c24-19-11-20(25)23(29-12-15-5-7-31-8-6-15)30-22(19)18-10-17(28-13-21(18)26)9-14-1-3-16(27)4-2-14/h10-11,13-16H,1-9,12,27H2,(H,29,30)
InChIKeyDOSBVKVOXILXRR-UHFFFAOYSA-N
MW483.87 g/mol
LogP6.00
Rot. Bonds6

About 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine

6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 58127135) has the molecular formula C23H29Cl3N4O and a molecular weight of 483.87 g/mol. Its IUPAC name is 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine
PubChem CID58127135
Molecular FormulaC23H29Cl3N4O
Molecular Weight483.87 g/mol
Exact Mass482.14
IUPAC Name6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESNC1CCC(Cc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C23H29Cl3N4O/c24-19-11-20(25)23(29-12-15-5-7-31-8-6-15)30-22(19)18-10-17(28-13-21(18)26)9-14-1-3-16(27)4-2-14/h10-11,13-16H,1-9,12,27H2,(H,29,30)
InChIKeyDOSBVKVOXILXRR-UHFFFAOYSA-N
XLogP6.00
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine (CID 58127135) is 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine is NC1CCC(Cc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The InChIKey is DOSBVKVOXILXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl3N4O/c24-19-11-20(25)23(29-12-15-5-7-31-8-6-15)30-22(19)18-10-17(28-13-21(18)26)9-14-1-3-16(27)4-2-14/h10-11,13-16H,1-9,12,27H2,(H,29,30).
What are the key properties of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine?
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 483.87 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 58127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).