2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C21H19N7OS — CID 59569306

IUPAC2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3scnc3c2)n1
InChIInChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)15-3-6-24-20(26-15)14-1-2-19-16(11-14)25-13-30-19/h1-6,11-13,22H,7-10H2,(H,27,29)
InChIKeyPFZPBEAZSWUSBI-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.81
Rot. Bonds4

About 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569306) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569306
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3scnc3c2)n1
InChIInChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)15-3-6-24-20(26-15)14-1-2-19-16(11-14)25-13-30-19/h1-6,11-13,22H,7-10H2,(H,27,29)
InChIKeyPFZPBEAZSWUSBI-UHFFFAOYSA-N
XLogP2.81
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
CID 118875852
Vopimetostat
CID 164752829
US20230303553, Example 51
CID 169073871
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 127032072
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid cyclo-hexylamide
CID 25230100
(S)-[2-(1-Pyridin-3-yl-ethylamino)-thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-yl-methanone
CID 25230181
(+/-)-[2-(1-Pyridin-3-yl-ethylamino)-thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-yl-methanone
CID 25231166
{2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidin-4-yl}-pyrrolidin-1-yl-methanone
CID 25231168
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid iso-propylamide
CID 25231170
2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
N-[4-isopropyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]-2-methyl-pyridine-3-carboxamide
CID 49870936

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569306) is 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3scnc3c2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is PFZPBEAZSWUSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)15-3-6-24-20(26-15)14-1-2-19-16(11-14)25-13-30-19/h1-6,11-13,22H,7-10H2,(H,27,29).
What are the key properties of 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).