N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide

C22H22N10OS — CID 166036013

IUPACN-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4nc(C(=O)NCC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C22H22N10OS/c1-13-3-2-4-15(27-13)19-24-7-5-17(30-19)29-18-6-8-25-21(31-18)32-22-28-16(12-34-22)20(33)26-11-14-9-23-10-14/h2-8,12,14,23H,9-11H2,1H3,(H,26,33)(H2,24,25,28,29,30,31,32)
InChIKeyAHEBLLXGBAVPMN-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.53
Rot. Bonds8

About N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide

N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 166036013) has the molecular formula C22H22N10OS and a molecular weight of 474.55 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide
PubChem CID166036013
Molecular FormulaC22H22N10OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC NameN-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4nc(C(=O)NCC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C22H22N10OS/c1-13-3-2-4-15(27-13)19-24-7-5-17(30-19)29-18-6-8-25-21(31-18)32-22-28-16(12-34-22)20(33)26-11-14-9-23-10-14/h2-8,12,14,23H,9-11H2,1H3,(H,26,33)(H2,24,25,28,29,30,31,32)
InChIKeyAHEBLLXGBAVPMN-UHFFFAOYSA-N
XLogP2.53
TPSA142.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
CID 166036082
2-N-[4-(azetidin-3-ylmethylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035535
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
CID 166035573
azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
CID 166035554
2-N-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035714
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
CID 166035652
2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 166035830
azetidin-3-yl 6-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 166035766
2-N-[4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035763
2-piperidin-4-ylethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 166036009
1-[3-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]anilino]methyl]azetidin-1-yl]ethanone
CID 166036018
azetidin-3-ylmethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
CID 167547438

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide (CID 166036013) is N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide is Cc1cccc(-c2nccc(Nc3ccnc(Nc4nc(C(=O)NCC5CNC5)cs4)n3)n2)n1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is AHEBLLXGBAVPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10OS/c1-13-3-2-4-15(27-13)19-24-7-5-17(30-19)29-18-6-8-25-21(31-18)32-22-28-16(12-34-22)20(33)26-11-14-9-23-10-14/h2-8,12,14,23H,9-11H2,1H3,(H,26,33)(H2,24,25,28,29,30,31,32).
What are the key properties of N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide?
N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166036013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).