2-butyl-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 53475846

IUPAC2-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
SMILESCCCCc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C32H40N8O2S/c1-2-3-8-28-37-26(18-29(40-28)36-22-9-13-33-14-10-22)30(41)38-25-7-5-4-6-24(25)31-39-27-17-21(19-35-32(27)43-31)20-42-23-11-15-34-16-12-23/h4-7,17-19,22-23,33-34H,2-3,8-16,20H2,1H3,(H,38,41)(H,36,37,40)
InChIKeyYCABDTSVLUAKSK-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.18
Rot. Bonds11

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

2-butyl-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 53475846) has the molecular formula C32H40N8O2S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-butyl-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-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
PubChem CID53475846
Molecular FormulaC32H40N8O2S
Molecular Weight600.79 g/mol
Exact Mass600.30
IUPAC Name2-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide
SMILESCCCCc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1
InChIInChI=1S/C32H40N8O2S/c1-2-3-8-28-37-26(18-29(40-28)36-22-9-13-33-14-10-22)30(41)38-25-7-5-4-6-24(25)31-39-27-17-21(19-35-32(27)43-31)20-42-23-11-15-34-16-12-23/h4-7,17-19,22-23,33-34H,2-3,8-16,20H2,1H3,(H,38,41)(H,36,37,40)
InChIKeyYCABDTSVLUAKSK-UHFFFAOYSA-N
XLogP5.18
TPSA125.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-butyl-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-butyl-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-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide (CID 53475846) is 2-butyl-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-butyl-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-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide is CCCCc1nc(NC2CCNCC2)cc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCNCC4)cnc3s2)n1.
What is the InChIKey of 2-butyl-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 YCABDTSVLUAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2S/c1-2-3-8-28-37-26(18-29(40-28)36-22-9-13-33-14-10-22)30(41)38-25-7-5-4-6-24(25)31-39-27-17-21(19-35-32(27)43-31)20-42-23-11-15-34-16-12-23/h4-7,17-19,22-23,33-34H,2-3,8-16,20H2,1H3,(H,38,41)(H,36,37,40).
What are the key properties of 2-butyl-6-(piperidin-4-ylamino)-N-[2-[6-(piperidin-4-yloxymethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyrimidine-4-carboxamide?
2-butyl-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 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-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 53475846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).