1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C24H28N6OS2 — CID 59611818

IUPAC1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H28N6OS2/c1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17/h4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28)
InChIKeyDIDCVTSCGPPFDZ-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.41
Rot. Bonds9

About 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 59611818) has the molecular formula C24H28N6OS2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID59611818
Molecular FormulaC24H28N6OS2
Molecular Weight480.66 g/mol
Exact Mass480.18
IUPAC Name1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C24H28N6OS2/c1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17/h4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28)
InChIKeyDIDCVTSCGPPFDZ-UHFFFAOYSA-N
XLogP4.41
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-Cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 58154318
1-[4-[4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
CID 58154321
4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
CID 58154337
1-cyclopropyl-2-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]ethanone
CID 58183102
1-[4-[[4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]butan-2-one
CID 158213998
N-(4-(4-(5-methylthiazol-2-ylamino)-6-(3-(dimethylamino)azetidin-1-yl)pyrimidin-2ylthio)phenyl)cyclopropane carboxamide
CID 16719174
2-[4-[4-Chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
CID 58154324
2-[[6-(4-Methylpiperazin-1-yl)-2-[[4-(2-oxobut-3-enyl)phenyl]methyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263469
2-[[6-(4-Methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263505
2-[[2-[4-[2-(Dithiolan-3-yl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263542
2-[[2-[4-(3-Methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263833
2-[[2-[4-(1-Cyanocyclopropanecarbonyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 58263967

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 59611818) is 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is Cc1cnc(Nc2cc(N3CC(N(C)C)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is DIDCVTSCGPPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS2/c1-15-12-25-23(32-15)26-21-11-22(30-13-18(14-30)29(2)3)28-24(27-21)33-19-8-4-16(5-9-19)10-20(31)17-6-7-17/h4-5,8-9,11-12,17-18H,6-7,10,13-14H2,1-3H3,(H,25,26,27,28).
What are the key properties of 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 480.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 59611818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).