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

C27H25N7OS — CID 42624109

IUPAC6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H25N7OS/c1-34(2)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(35)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)36-26/h3-14,17H,15-16H2,1-2H3,(H,31,35)(H,28,30,33)
InChIKeyMMGPSLDNWCZDJR-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.04
Rot. Bonds8

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

6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624109) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID42624109
Molecular FormulaC27H25N7OS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC Name6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H25N7OS/c1-34(2)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(35)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)36-26/h3-14,17H,15-16H2,1-2H3,(H,31,35)(H,28,30,33)
InChIKeyMMGPSLDNWCZDJR-UHFFFAOYSA-N
XLogP5.04
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42624109) is 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CN(C)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is MMGPSLDNWCZDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-34(2)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(35)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)36-26/h3-14,17H,15-16H2,1-2H3,(H,31,35)(H,28,30,33).
What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).