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

C26H29N7O2S — CID 121357890

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C26H29N7O2S/c1-18-7-8-21(14-27-18)24-16-28-25(20-6-4-5-19(13-20)22-15-29-32(2)17-22)31-26(24)30-23-9-11-33(12-10-23)36(3,34)35/h4-8,13-17,23H,9-12H2,1-3H3,(H,28,30,31)
InChIKeyMALVNUQJMAUFPP-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.75
Rot. Bonds6

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

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 121357890) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID121357890
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C26H29N7O2S/c1-18-7-8-21(14-27-18)24-16-28-25(20-6-4-5-19(13-20)22-15-29-32(2)17-22)31-26(24)30-23-9-11-33(12-10-23)36(3,34)35/h4-8,13-17,23H,9-12H2,1-3H3,(H,28,30,31)
InChIKeyMALVNUQJMAUFPP-UHFFFAOYSA-N
XLogP3.75
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (CID 121357890) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is Cc1ccc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is MALVNUQJMAUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-18-7-8-21(14-27-18)24-16-28-25(20-6-4-5-19(13-20)22-15-29-32(2)17-22)31-26(24)30-23-9-11-33(12-10-23)36(3,34)35/h4-8,13-17,23H,9-12H2,1-3H3,(H,28,30,31).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 503.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).