1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C24H29ClFN7O2 — CID 10345933

IUPAC1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C24H29ClFN7O2/c1-32(2)12-9-28-24-27-8-5-19(29-24)21-22(15-6-10-33(11-7-15)20(35)14-34)30-31-23(21)17-4-3-16(25)13-18(17)26/h3-5,8,13,15,34H,6-7,9-12,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyRBZYSJUKWJJSTA-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.00
Rot. Bonds8

About 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10345933) has the molecular formula C24H29ClFN7O2 and a molecular weight of 501.99 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10345933
Molecular FormulaC24H29ClFN7O2
Molecular Weight501.99 g/mol
Exact Mass501.21
IUPAC Name1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C24H29ClFN7O2/c1-32(2)12-9-28-24-27-8-5-19(29-24)21-22(15-6-10-33(11-7-15)20(35)14-34)30-31-23(21)17-4-3-16(25)13-18(17)26/h3-5,8,13,15,34H,6-7,9-12,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyRBZYSJUKWJJSTA-UHFFFAOYSA-N
XLogP3.00
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10345933) is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is RBZYSJUKWJJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O2/c1-32(2)12-9-28-24-27-8-5-19(29-24)21-22(15-6-10-33(11-7-15)20(35)14-34)30-31-23(21)17-4-3-16(25)13-18(17)26/h3-5,8,13,15,34H,6-7,9-12,14H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 501.99 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10345933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).