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

C27H38ClN5O2 — CID 50906173

IUPAC4-N-[5-chloro-4-[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-c1cccc(NCC2CCOCC2)n1
InChIInChI=1S/C27H38ClN5O2/c28-24-18-31-27(32-21-8-6-20(7-9-21)29-17-22-3-2-12-35-22)15-23(24)25-4-1-5-26(33-25)30-16-19-10-13-34-14-11-19/h1,4-5,15,18-22,29H,2-3,6-14,16-17H2,(H,30,33)(H,31,32)/t20?,21?,22-/m0/s1
InChIKeyHEPDPBCXNVLRCE-HRTMPFAESA-N
MW500.09 g/mol
LogP5.13
Rot. Bonds9

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

4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine (PubChem CID 50906173) has the molecular formula C27H38ClN5O2 and a molecular weight of 500.09 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[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-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
PubChem CID50906173
Molecular FormulaC27H38ClN5O2
Molecular Weight500.09 g/mol
Exact Mass499.27
IUPAC Name4-N-[5-chloro-4-[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-c1cccc(NCC2CCOCC2)n1
InChIInChI=1S/C27H38ClN5O2/c28-24-18-31-27(32-21-8-6-20(7-9-21)29-17-22-3-2-12-35-22)15-23(24)25-4-1-5-26(33-25)30-16-19-10-13-34-14-11-19/h1,4-5,15,18-22,29H,2-3,6-14,16-17H2,(H,30,33)(H,31,32)/t20?,21?,22-/m0/s1
InChIKeyHEPDPBCXNVLRCE-HRTMPFAESA-N
XLogP5.13
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[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-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine (CID 50906173) is 4-N-[5-chloro-4-[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-[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-[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-c1cccc(NCC2CCOCC2)n1.
What is the InChIKey of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
The InChIKey is HEPDPBCXNVLRCE-HRTMPFAESA-N. The full InChI is InChI=1S/C27H38ClN5O2/c28-24-18-31-27(32-21-8-6-20(7-9-21)29-17-22-3-2-12-35-22)15-23(24)25-4-1-5-26(33-25)30-16-19-10-13-34-14-11-19/h1,4-5,15,18-22,29H,2-3,6-14,16-17H2,(H,30,33)(H,31,32)/t20?,21?,22-/m0/s1.
What are the key properties of 4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine has a molecular weight of 500.09 g/mol, XLogP of 5.13, 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-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).