4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

C25H27ClN6O — CID 155924137

IUPAC4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESCc1cc(Oc2ccnc(NC3CCN(Cc4[nH]nc5ccccc45)CC3)n2)cc(C)c1Cl
InChIInChI=1S/C25H27ClN6O/c1-16-13-19(14-17(2)24(16)26)33-23-7-10-27-25(29-23)28-18-8-11-32(12-9-18)15-22-20-5-3-4-6-21(20)30-31-22/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyACLFOBJJXIVQJP-UHFFFAOYSA-N
MW462.99 g/mol
LogP5.49
Rot. Bonds6

About 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (PubChem CID 155924137) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
PubChem CID155924137
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
SMILESCc1cc(Oc2ccnc(NC3CCN(Cc4[nH]nc5ccccc45)CC3)n2)cc(C)c1Cl
InChIInChI=1S/C25H27ClN6O/c1-16-13-19(14-17(2)24(16)26)33-23-7-10-27-25(29-23)28-18-8-11-32(12-9-18)15-22-20-5-3-4-6-21(20)30-31-22/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyACLFOBJJXIVQJP-UHFFFAOYSA-N
XLogP5.49
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine (CID 155924137) is 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is Cc1cc(Oc2ccnc(NC3CCN(Cc4[nH]nc5ccccc45)CC3)n2)cc(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is ACLFOBJJXIVQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-16-13-19(14-17(2)24(16)26)33-23-7-10-27-25(29-23)28-18-8-11-32(12-9-18)15-22-20-5-3-4-6-21(20)30-31-22/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine?
4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 462.99 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2H-indazol-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155924137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).