1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone

C22H25N5O2S — CID 87365937

IUPAC1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCOCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(C(C)=O)c3)n2)s1
InChIInChI=1S/C22H25N5O2S/c1-13(12-29-3)24-22-27-19(15-7-8-15)20(30-22)18-9-10-23-21(26-18)25-17-6-4-5-16(11-17)14(2)28/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyUHVGJGIUZLCYTR-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.87
Rot. Bonds9

About 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 87365937) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID87365937
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCOCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(C(C)=O)c3)n2)s1
InChIInChI=1S/C22H25N5O2S/c1-13(12-29-3)24-22-27-19(15-7-8-15)20(30-22)18-9-10-23-21(26-18)25-17-6-4-5-16(11-17)14(2)28/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyUHVGJGIUZLCYTR-UHFFFAOYSA-N
XLogP4.87
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
CID 87364956
1-[3-[[2-(1-methoxypropan-2-ylamino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]ethanone
CID 87365733
4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 67346929
1-[3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 58974639
3-[[4-(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol
CID 154070317
N-[5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87365300
N-[4-cyclopropyl-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 87366323
[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
CID 67347392
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone (CID 87365937) is 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone is COCC(C)Nc1nc(C2CC2)c(-c2ccnc(Nc3cccc(C(C)=O)c3)n2)s1.
What is the InChIKey of 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is UHVGJGIUZLCYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13(12-29-3)24-22-27-19(15-7-8-15)20(30-22)18-9-10-23-21(26-18)25-17-6-4-5-16(11-17)14(2)28/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 87365937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).