2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide

C32H40N8O2S — CID 67451250

IUPAC2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
SMILESCC(C)Cc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C32H40N8O2S/c1-20(2)15-28-37-26(17-29(40-28)36-22-7-11-33-12-8-22)30(41)38-25-6-4-3-5-24(25)31-39-27-16-21(18-35-32(27)43-31)19-42-23-9-13-34-14-10-23/h3-6,16-18,20,22-23,33-34H,7-15,19H2,1-2H3,(H,38,41)(H,36,37,40)
InChIKeyHQQWQAWKSYCXTA-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.03
Rot. Bonds10

About 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide

2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 67451250) has the molecular formula C32H40N8O2S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
PubChem CID67451250
Molecular FormulaC32H40N8O2S
Molecular Weight600.79 g/mol
Exact Mass600.30
IUPAC Name2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
SMILESCC(C)Cc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C32H40N8O2S/c1-20(2)15-28-37-26(17-29(40-28)36-22-7-11-33-12-8-22)30(41)38-25-6-4-3-5-24(25)31-39-27-16-21(18-35-32(27)43-31)19-42-23-9-13-34-14-10-23/h3-6,16-18,20,22-23,33-34H,7-15,19H2,1-2H3,(H,38,41)(H,36,37,40)
InChIKeyHQQWQAWKSYCXTA-UHFFFAOYSA-N
XLogP5.03
TPSA125.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide (CID 67451250) is 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide is CC(C)Cc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1.
What is the InChIKey of 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is HQQWQAWKSYCXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2S/c1-20(2)15-28-37-26(17-29(40-28)36-22-7-11-33-12-8-22)30(41)38-25-6-4-3-5-24(25)31-39-27-16-21(18-35-32(27)43-31)19-42-23-9-13-34-14-10-23/h3-6,16-18,20,22-23,33-34H,7-15,19H2,1-2H3,(H,38,41)(H,36,37,40).
What are the key properties of 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?
2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 67451250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).