4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine

C27H26Cl2FN7 — CID 86766525

IUPAC4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C27H26Cl2FN7/c28-22-15-32-26(35-19-7-9-20(10-8-19)36-27-13-24(29)33-16-34-27)12-21(22)23-5-2-6-25(37-23)31-14-17-3-1-4-18(30)11-17/h1-6,11-13,15-16,19-20H,7-10,14H2,(H,31,37)(H,32,35)(H,33,34,36)
InChIKeyNJZOIYIHLMHFQT-UHFFFAOYSA-N
MW538.46 g/mol
LogP6.83
Rot. Bonds8

About 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 86766525) has the molecular formula C27H26Cl2FN7 and a molecular weight of 538.46 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine
PubChem CID86766525
Molecular FormulaC27H26Cl2FN7
Molecular Weight538.46 g/mol
Exact Mass537.16
IUPAC Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1
InChIInChI=1S/C27H26Cl2FN7/c28-22-15-32-26(35-19-7-9-20(10-8-19)36-27-13-24(29)33-16-34-27)12-21(22)23-5-2-6-25(37-23)31-14-17-3-1-4-18(30)11-17/h1-6,11-13,15-16,19-20H,7-10,14H2,(H,31,37)(H,32,35)(H,33,34,36)
InChIKeyNJZOIYIHLMHFQT-UHFFFAOYSA-N
XLogP6.83
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.83
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-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine (CID 86766525) is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine is Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is NJZOIYIHLMHFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN7/c28-22-15-32-26(35-19-7-9-20(10-8-19)36-27-13-24(29)33-16-34-27)12-21(22)23-5-2-6-25(37-23)31-14-17-3-1-4-18(30)11-17/h1-6,11-13,15-16,19-20H,7-10,14H2,(H,31,37)(H,32,35)(H,33,34,36).
What are the key properties of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 538.46 g/mol, XLogP of 6.83, 8 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-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 86766525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).