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

C21H25ClN6O — CID 167188011

IUPAC2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
SMILESCc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H25ClN6O/c1-14(2)28-13-17(12-25-28)20-15(3)11-24-21(27-20)26-18-6-4-16(5-7-18)8-9-23-19(29)10-22/h4-7,11-14H,8-10H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyQLDUTPQWWZLFGK-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.87
Rot. Bonds8

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

2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide (PubChem CID 167188011) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
PubChem CID167188011
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide
SMILESCc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C21H25ClN6O/c1-14(2)28-13-17(12-25-28)20-15(3)11-24-21(27-20)26-18-6-4-16(5-7-18)8-9-23-19(29)10-22/h4-7,11-14H,8-10H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyQLDUTPQWWZLFGK-UHFFFAOYSA-N
XLogP3.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.87
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-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide (CID 167188011) is 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide is Cc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide?
The InChIKey is QLDUTPQWWZLFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14(2)28-13-17(12-25-28)20-15(3)11-24-21(27-20)26-18-6-4-16(5-7-18)8-9-23-19(29)10-22/h4-7,11-14H,8-10H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide?
2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide has a molecular weight of 412.93 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]acetamide is sourced from PubChem (CID 167188011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).