5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C22H18ClN9 — CID 117078637

IUPAC5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc(Cl)c(-c5cnn(C)c5)n4)cc3)n2)cn1
InChIInChI=1S/C22H18ClN9/c1-14-3-4-15(9-24-14)21-26-13-32(30-21)18-7-5-17(6-8-18)28-22-25-11-19(23)20(29-22)16-10-27-31(2)12-16/h3-13H,1-2H3,(H,25,28,29)
InChIKeyKRJDPTSGXVTIJW-UHFFFAOYSA-N
MW443.90 g/mol
LogP4.23
Rot. Bonds5

About 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 117078637) has the molecular formula C22H18ClN9 and a molecular weight of 443.90 g/mol. Its IUPAC name is 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID117078637
Molecular FormulaC22H18ClN9
Molecular Weight443.90 g/mol
Exact Mass443.14
IUPAC Name5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc(Cl)c(-c5cnn(C)c5)n4)cc3)n2)cn1
InChIInChI=1S/C22H18ClN9/c1-14-3-4-15(9-24-14)21-26-13-32(30-21)18-7-5-17(6-8-18)28-22-25-11-19(23)20(29-22)16-10-27-31(2)12-16/h3-13H,1-2H3,(H,25,28,29)
InChIKeyKRJDPTSGXVTIJW-UHFFFAOYSA-N
XLogP4.23
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 117078637) is 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4ncc(Cl)c(-c5cnn(C)c5)n4)cc3)n2)cn1.
What is the InChIKey of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is KRJDPTSGXVTIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN9/c1-14-3-4-15(9-24-14)21-26-13-32(30-21)18-7-5-17(6-8-18)28-22-25-11-19(23)20(29-22)16-10-27-31(2)12-16/h3-13H,1-2H3,(H,25,28,29).
What are the key properties of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 443.90 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117078637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).