2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide

C20H23ClN6O — CID 167187669

IUPAC2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
SMILESCc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C20H23ClN6O/c1-13(2)27-12-16(11-24-27)19-14(3)9-23-20(26-19)25-17-6-4-15(5-7-17)10-22-18(28)8-21/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyHKUUMUKNJAIXDM-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.83
Rot. Bonds7

About 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide

2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide (PubChem CID 167187669) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
PubChem CID167187669
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
SMILESCc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C20H23ClN6O/c1-13(2)27-12-16(11-24-27)19-14(3)9-23-20(26-19)25-17-6-4-15(5-7-17)10-22-18(28)8-21/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyHKUUMUKNJAIXDM-UHFFFAOYSA-N
XLogP3.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide (CID 167187669) is 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide is Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The InChIKey is HKUUMUKNJAIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-13(2)27-12-16(11-24-27)19-14(3)9-23-20(26-19)25-17-6-4-15(5-7-17)10-22-18(28)8-21/h4-7,9,11-13H,8,10H2,1-3H3,(H,22,28)(H,23,25,26).
What are the key properties of 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide has a molecular weight of 398.90 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 167187669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).