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

C21H25ClN8 — CID 70793969

IUPAC4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNc1ncc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cn1
InChIInChI=1S/C21H25ClN8/c22-17-12-26-20(29-15-6-4-14(23)5-7-15)8-16(17)18-2-1-3-19(30-18)25-9-13-10-27-21(24)28-11-13/h1-3,8,10-12,14-15H,4-7,9,23H2,(H,25,30)(H,26,29)(H2,24,27,28)
InChIKeyUDNPPLOOKYPNHT-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.46
Rot. Bonds6

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

4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 70793969) has the molecular formula C21H25ClN8 and a molecular weight of 424.94 g/mol. Its IUPAC name is 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID70793969
Molecular FormulaC21H25ClN8
Molecular Weight424.94 g/mol
Exact Mass424.19
IUPAC Name4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNc1ncc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cn1
InChIInChI=1S/C21H25ClN8/c22-17-12-26-20(29-15-6-4-14(23)5-7-15)8-16(17)18-2-1-3-19(30-18)25-9-13-10-27-21(24)28-11-13/h1-3,8,10-12,14-15H,4-7,9,23H2,(H,25,30)(H,26,29)(H2,24,27,28)
InChIKeyUDNPPLOOKYPNHT-UHFFFAOYSA-N
XLogP3.46
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (CID 70793969) is 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is Nc1ncc(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)cn1.
What is the InChIKey of 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is UDNPPLOOKYPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8/c22-17-12-26-20(29-15-6-4-14(23)5-7-15)8-16(17)18-2-1-3-19(30-18)25-9-13-10-27-21(24)28-11-13/h1-3,8,10-12,14-15H,4-7,9,23H2,(H,25,30)(H,26,29)(H2,24,27,28).
What are the key properties of 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 424.94 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[6-[(2-aminopyrimidin-5-yl)methylamino]-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 70793969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).