4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine

C27H37Cl2N5O2 — CID 50905093

IUPAC4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
SMILESClc1cnc(NC2CCC(NC[C@@H]3CCCO3)CC2)cc1-c1nc(NCC2CCOCC2)ccc1Cl
InChIInChI=1S/C27H37Cl2N5O2/c28-23-7-8-25(31-15-18-9-12-35-13-10-18)34-27(23)22-14-26(32-17-24(22)29)33-20-5-3-19(4-6-20)30-16-21-2-1-11-36-21/h7-8,14,17-21,30H,1-6,9-13,15-16H2,(H,31,34)(H,32,33)/t19?,20?,21-/m0/s1
InChIKeyZNALGWWRRZYQPR-CBNMVNINSA-N
MW534.53 g/mol
LogP5.78
Rot. Bonds9

About 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine (PubChem CID 50905093) has the molecular formula C27H37Cl2N5O2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
PubChem CID50905093
Molecular FormulaC27H37Cl2N5O2
Molecular Weight534.53 g/mol
Exact Mass533.23
IUPAC Name4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
SMILESClc1cnc(NC2CCC(NC[C@@H]3CCCO3)CC2)cc1-c1nc(NCC2CCOCC2)ccc1Cl
InChIInChI=1S/C27H37Cl2N5O2/c28-23-7-8-25(31-15-18-9-12-35-13-10-18)34-27(23)22-14-26(32-17-24(22)29)33-20-5-3-19(4-6-20)30-16-21-2-1-11-36-21/h7-8,14,17-21,30H,1-6,9-13,15-16H2,(H,31,34)(H,32,33)/t19?,20?,21-/m0/s1
InChIKeyZNALGWWRRZYQPR-CBNMVNINSA-N
XLogP5.78
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine (CID 50905093) is 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine is Clc1cnc(NC2CCC(NC[C@@H]3CCCO3)CC2)cc1-c1nc(NCC2CCOCC2)ccc1Cl.
What is the InChIKey of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
The InChIKey is ZNALGWWRRZYQPR-CBNMVNINSA-N. The full InChI is InChI=1S/C27H37Cl2N5O2/c28-23-7-8-25(31-15-18-9-12-35-13-10-18)34-27(23)22-14-26(32-17-24(22)29)33-20-5-3-19(4-6-20)30-16-21-2-1-11-36-21/h7-8,14,17-21,30H,1-6,9-13,15-16H2,(H,31,34)(H,32,33)/t19?,20?,21-/m0/s1.
What are the key properties of 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine has a molecular weight of 534.53 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50905093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).