N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C25H26ClN9O2S — CID 129090907

IUPACN-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)nc1C(C)(C)C
InChIInChI=1S/C25H26ClN9O2S/c1-13-10-29-24(34-19(13)25(3,4)5)35-21(36)16-11-28-23(38-16)14(2)32-22(37)18-17(26)20(31-12-30-18)33-15-6-8-27-9-7-15/h6-12,14H,1-5H3,(H,32,37)(H,27,30,31,33)(H,29,34,35,36)
InChIKeyZKIOODZPHGLRIS-UHFFFAOYSA-N
MW552.06 g/mol
LogP4.86
Rot. Bonds7

About N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090907) has the molecular formula C25H26ClN9O2S and a molecular weight of 552.06 g/mol. Its IUPAC name is N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129090907
Molecular FormulaC25H26ClN9O2S
Molecular Weight552.06 g/mol
Exact Mass551.16
IUPAC NameN-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)nc1C(C)(C)C
InChIInChI=1S/C25H26ClN9O2S/c1-13-10-29-24(34-19(13)25(3,4)5)35-21(36)16-11-28-23(38-16)14(2)32-22(37)18-17(26)20(31-12-30-18)33-15-6-8-27-9-7-15/h6-12,14H,1-5H3,(H,32,37)(H,27,30,31,33)(H,29,34,35,36)
InChIKeyZKIOODZPHGLRIS-UHFFFAOYSA-N
XLogP4.86
TPSA147.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090907) is N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1cnc(NC(=O)c2cnc(C(C)NC(=O)c3ncnc(Nc4ccncc4)c3Cl)s2)nc1C(C)(C)C.
What is the InChIKey of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZKIOODZPHGLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O2S/c1-13-10-29-24(34-19(13)25(3,4)5)35-21(36)16-11-28-23(38-16)14(2)32-22(37)18-17(26)20(31-12-30-18)33-15-6-8-27-9-7-15/h6-12,14H,1-5H3,(H,32,37)(H,27,30,31,33)(H,29,34,35,36).
What are the key properties of N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 552.06 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).