4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine

C22H27N7O2S — CID 90098448

IUPAC4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(N)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C22H27N7O2S/c1-32(30,31)11-10-28-6-8-29(9-7-28)22-20-17(15-2-3-15)13-24-14-18(20)26-21(27-22)16-4-5-25-19(23)12-16/h4-5,12-15H,2-3,6-11H2,1H3,(H2,23,25)
InChIKeyXZUXKJKMICPURZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.71
Rot. Bonds6

About 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine

4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine (PubChem CID 90098448) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine
PubChem CID90098448
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(N)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C22H27N7O2S/c1-32(30,31)11-10-28-6-8-29(9-7-28)22-20-17(15-2-3-15)13-24-14-18(20)26-21(27-22)16-4-5-25-19(23)12-16/h4-5,12-15H,2-3,6-11H2,1H3,(H2,23,25)
InChIKeyXZUXKJKMICPURZ-UHFFFAOYSA-N
XLogP1.71
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine (CID 90098448) is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine is CS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(N)c3)nc3cncc(C4CC4)c23)CC1.
What is the InChIKey of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is XZUXKJKMICPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-32(30,31)11-10-28-6-8-29(9-7-28)22-20-17(15-2-3-15)13-24-14-18(20)26-21(27-22)16-4-5-25-19(23)12-16/h4-5,12-15H,2-3,6-11H2,1H3,(H2,23,25).
What are the key properties of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine?
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 453.57 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 90098448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).