2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C19H17ClF3N7O2S — CID 146827090

IUPAC2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H17ClF3N7O2S/c1-8(2-12(31)15-9(4-24)16(25)29-7-28-15)18-27-6-13(33-18)17(32)30-14-3-10(19(21,22)23)11(20)5-26-14/h3,5-8H,2,4,24H2,1H3,(H2,25,28,29)(H,26,30,32)/t8-/m0/s1
InChIKeySDEJRMGSQSZTFJ-QMMMGPOBSA-N
MW499.91 g/mol
LogP3.67
Rot. Bonds7

About 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 146827090) has the molecular formula C19H17ClF3N7O2S and a molecular weight of 499.91 g/mol. Its IUPAC name is 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID146827090
Molecular FormulaC19H17ClF3N7O2S
Molecular Weight499.91 g/mol
Exact Mass499.08
IUPAC Name2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H17ClF3N7O2S/c1-8(2-12(31)15-9(4-24)16(25)29-7-28-15)18-27-6-13(33-18)17(32)30-14-3-10(19(21,22)23)11(20)5-26-14/h3,5-8H,2,4,24H2,1H3,(H2,25,28,29)(H,26,30,32)/t8-/m0/s1
InChIKeySDEJRMGSQSZTFJ-QMMMGPOBSA-N
XLogP3.67
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 146827090) is 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SDEJRMGSQSZTFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H17ClF3N7O2S/c1-8(2-12(31)15-9(4-24)16(25)29-7-28-15)18-27-6-13(33-18)17(32)30-14-3-10(19(21,22)23)11(20)5-26-14/h3,5-8H,2,4,24H2,1H3,(H2,25,28,29)(H,26,30,32)/t8-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.91 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146827090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).