1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide

C25H24F3N9O4S — CID 162575115

IUPAC1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2C2(C(=O)Nc3csc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)n3)CC2)n(C)c1=O
InChIInChI=1S/C25H24F3N9O4S/c1-13(38)10-36-20(39)17-18(34(2)23(36)41)31-12-37(17)24(5-6-24)21(40)33-16-11-42-19(32-16)14-8-29-22(30-9-14)35-7-3-4-15(35)25(26,27)28/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,33,40)/t15-/m0/s1
InChIKeyOWGCRHHZEFXXPZ-HNNXBMFYSA-N
MW603.59 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide

1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 162575115) has the molecular formula C25H24F3N9O4S and a molecular weight of 603.59 g/mol. Its IUPAC name is 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide
PubChem CID162575115
Molecular FormulaC25H24F3N9O4S
Molecular Weight603.59 g/mol
Exact Mass603.16
IUPAC Name1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2C2(C(=O)Nc3csc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)n3)CC2)n(C)c1=O
InChIInChI=1S/C25H24F3N9O4S/c1-13(38)10-36-20(39)17-18(34(2)23(36)41)31-12-37(17)24(5-6-24)21(40)33-16-11-42-19(32-16)14-8-29-22(30-9-14)35-7-3-4-15(35)25(26,27)28/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,33,40)/t15-/m0/s1
InChIKeyOWGCRHHZEFXXPZ-HNNXBMFYSA-N
XLogP2.06
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide (CID 162575115) is 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide is CC(=O)Cn1c(=O)c2c(ncn2C2(C(=O)Nc3csc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)n3)CC2)n(C)c1=O.
What is the InChIKey of 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is OWGCRHHZEFXXPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24F3N9O4S/c1-13(38)10-36-20(39)17-18(34(2)23(36)41)31-12-37(17)24(5-6-24)21(40)33-16-11-42-19(32-16)14-8-29-22(30-9-14)35-7-3-4-15(35)25(26,27)28/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,33,40)/t15-/m0/s1.
What are the key properties of 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide?
1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 603.59 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162575115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).