6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C28H26N6O2S — CID 42623128

IUPAC6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN(C)CCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H26N6O2S/c1-34(2)16-9-17-36-24-18-23(30-25(33-24)19-10-4-3-5-11-19)26(35)31-21-13-7-6-12-20(21)27-32-22-14-8-15-29-28(22)37-27/h3-8,10-15,18H,9,16-17H2,1-2H3,(H,31,35)
InChIKeyXDPZUOVUAYWWKY-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.40
Rot. Bonds9

About 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42623128) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID42623128
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC Name6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN(C)CCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H26N6O2S/c1-34(2)16-9-17-36-24-18-23(30-25(33-24)19-10-4-3-5-11-19)26(35)31-21-13-7-6-12-20(21)27-32-22-14-8-15-29-28(22)37-27/h3-8,10-15,18H,9,16-17H2,1-2H3,(H,31,35)
InChIKeyXDPZUOVUAYWWKY-UHFFFAOYSA-N
XLogP5.40
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42623128) is 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CN(C)CCCOc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is XDPZUOVUAYWWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-34(2)16-9-17-36-24-18-23(30-25(33-24)19-10-4-3-5-11-19)26(35)31-21-13-7-6-12-20(21)27-32-22-14-8-15-29-28(22)37-27/h3-8,10-15,18H,9,16-17H2,1-2H3,(H,31,35).
What are the key properties of 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42623128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).