4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine

C20H23ClN6O2 — CID 3546267

IUPAC4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)c1
InChIInChI=1S/C20H23ClN6O2/c1-28-13-3-4-17(29-2)14(9-13)16-10-15(25-26-16)12-5-7-27(8-6-12)19-11-18(21)23-20(22)24-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyDTBCAHAQPHLERZ-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.50
Rot. Bonds5

About 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine

4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine (PubChem CID 3546267) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine
PubChem CID3546267
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)c1
InChIInChI=1S/C20H23ClN6O2/c1-28-13-3-4-17(29-2)14(9-13)16-10-15(25-26-16)12-5-7-27(8-6-12)19-11-18(21)23-20(22)24-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyDTBCAHAQPHLERZ-UHFFFAOYSA-N
XLogP3.50
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine (CID 3546267) is 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine is COc1ccc(OC)c(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)c1.
What is the InChIKey of 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine?
The InChIKey is DTBCAHAQPHLERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-28-13-3-4-17(29-2)14(9-13)16-10-15(25-26-16)12-5-7-27(8-6-12)19-11-18(21)23-20(22)24-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine?
4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine has a molecular weight of 414.90 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 3546267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).