[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate

C27H34N6O3S — CID 154347326

IUPAC[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)c1ccc(Nc2nccc(-c3sc(NCC4CCCO4)nc3C3CC3)n2)cc1
InChIInChI=1S/C27H34N6O3S/c1-27(2,3)23(36-24(28)34)17-8-10-18(11-9-17)31-25-29-13-12-20(32-25)22-21(16-6-7-16)33-26(37-22)30-15-19-5-4-14-35-19/h8-13,16,19,23H,4-7,14-15H2,1-3H3,(H2,28,34)(H,30,33)(H,29,31,32)
InChIKeyCHXQFNWKVNRAJU-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.99
Rot. Bonds9

About [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate

[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate (PubChem CID 154347326) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate
PubChem CID154347326
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Name[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)c1ccc(Nc2nccc(-c3sc(NCC4CCCO4)nc3C3CC3)n2)cc1
InChIInChI=1S/C27H34N6O3S/c1-27(2,3)23(36-24(28)34)17-8-10-18(11-9-17)31-25-29-13-12-20(32-25)22-21(16-6-7-16)33-26(37-22)30-15-19-5-4-14-35-19/h8-13,16,19,23H,4-7,14-15H2,1-3H3,(H2,28,34)(H,30,33)(H,29,31,32)
InChIKeyCHXQFNWKVNRAJU-UHFFFAOYSA-N
XLogP5.99
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87365492
2-N-(4-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886777
4-N-(oxolan-2-ylmethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112886786
4-N-(4-ethoxyphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886926
1-[3-[[4-[4-cyclopropyl-2-(1-methoxypropan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]ethanone
CID 87365937
N-(oxolan-2-ylmethyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109300990
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
2-(4-acetylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300998
methyl 4-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912533
[4-[[4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-(2-methoxyethyl)carbamic acid
CID 67347392
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
N-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300819

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate (CID 154347326) is [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)c1ccc(Nc2nccc(-c3sc(NCC4CCCO4)nc3C3CC3)n2)cc1.
What is the InChIKey of [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate?
The InChIKey is CHXQFNWKVNRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-27(2,3)23(36-24(28)34)17-8-10-18(11-9-17)31-25-29-13-12-20(32-25)22-21(16-6-7-16)33-26(37-22)30-15-19-5-4-14-35-19/h8-13,16,19,23H,4-7,14-15H2,1-3H3,(H2,28,34)(H,30,33)(H,29,31,32).
What are the key properties of [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate?
[1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate has a molecular weight of 522.68 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-[4-cyclopropyl-2-(oxolan-2-ylmethylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 154347326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).