5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine

C16H20ClN9 — CID 140943431

IUPAC5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(n4nccn4)C3)c2C)ncc1Cl
InChIInChI=1S/C16H20ClN9/c1-3-18-15-13(17)8-19-16(24-15)23-14-9-22-25(10(14)2)11-6-12(7-11)26-20-4-5-21-26/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H2,18,19,23,24)
InChIKeyCECBDSCMUYXVCL-UHFFFAOYSA-N
MW373.85 g/mol
LogP2.98
Rot. Bonds6

About 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine

5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 140943431) has the molecular formula C16H20ClN9 and a molecular weight of 373.85 g/mol. Its IUPAC name is 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID140943431
Molecular FormulaC16H20ClN9
Molecular Weight373.85 g/mol
Exact Mass373.15
IUPAC Name5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(n4nccn4)C3)c2C)ncc1Cl
InChIInChI=1S/C16H20ClN9/c1-3-18-15-13(17)8-19-16(24-15)23-14-9-22-25(10(14)2)11-6-12(7-11)26-20-4-5-21-26/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H2,18,19,23,24)
InChIKeyCECBDSCMUYXVCL-UHFFFAOYSA-N
XLogP2.98
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine (CID 140943431) is 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3CC(n4nccn4)C3)c2C)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is CECBDSCMUYXVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN9/c1-3-18-15-13(17)8-19-16(24-15)23-14-9-22-25(10(14)2)11-6-12(7-11)26-20-4-5-21-26/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H2,18,19,23,24).
What are the key properties of 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine?
5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 373.85 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-ethyl-2-N-[5-methyl-1-[3-(triazol-2-yl)cyclobutyl]pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 140943431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).