N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine

C24H25ClN6 — CID 21062572

IUPACN-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine
SMILESCCc1ccc(-c2cc(N3CCCCC3)nc(Nc3n[nH]c4ccccc34)n2)c(Cl)c1
InChIInChI=1S/C24H25ClN6/c1-2-16-10-11-17(19(25)14-16)21-15-22(31-12-6-3-7-13-31)27-24(26-21)28-23-18-8-4-5-9-20(18)29-30-23/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyCWOHDINSTFMYKJ-UHFFFAOYSA-N
MW432.96 g/mol
LogP5.97
Rot. Bonds5

About N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine

N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine (PubChem CID 21062572) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine
PubChem CID21062572
Molecular FormulaC24H25ClN6
Molecular Weight432.96 g/mol
Exact Mass432.18
IUPAC NameN-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine
SMILESCCc1ccc(-c2cc(N3CCCCC3)nc(Nc3n[nH]c4ccccc34)n2)c(Cl)c1
InChIInChI=1S/C24H25ClN6/c1-2-16-10-11-17(19(25)14-16)21-15-22(31-12-6-3-7-13-31)27-24(26-21)28-23-18-8-4-5-9-20(18)29-30-23/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H2,26,27,28,29,30)
InChIKeyCWOHDINSTFMYKJ-UHFFFAOYSA-N
XLogP5.97
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine?
The IUPAC name of N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine (CID 21062572) is N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine is CCc1ccc(-c2cc(N3CCCCC3)nc(Nc3n[nH]c4ccccc34)n2)c(Cl)c1.
What is the InChIKey of N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine?
The InChIKey is CWOHDINSTFMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6/c1-2-16-10-11-17(19(25)14-16)21-15-22(31-12-6-3-7-13-31)27-24(26-21)28-23-18-8-4-5-9-20(18)29-30-23/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine?
N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine has a molecular weight of 432.96 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-ethylphenyl)-6-piperidin-1-ylpyrimidin-2-yl]-1H-indazol-3-amine is sourced from PubChem (CID 21062572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).