(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide

C22H21F3N10O3 — CID 118471981

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21F3N10O3/c1-11(35-10-29-17-15(35)19(37)33(3)21(38)32(17)2)18(36)31-14-4-5-26-16(30-14)12-6-27-20(28-7-12)34-8-13(9-34)22(23,24)25/h4-7,10-11,13H,8-9H2,1-3H3,(H,26,30,31,36)/t11-/m0/s1
InChIKeyKNGKIJROXHUSDA-NSHDSACASA-N
MW530.47 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 118471981) has the molecular formula C22H21F3N10O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
PubChem CID118471981
Molecular FormulaC22H21F3N10O3
Molecular Weight530.47 g/mol
Exact Mass530.18
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21F3N10O3/c1-11(35-10-29-17-15(35)19(37)33(3)21(38)32(17)2)18(36)31-14-4-5-26-16(30-14)12-6-27-20(28-7-12)34-8-13(9-34)22(23,24)25/h4-7,10-11,13H,8-9H2,1-3H3,(H,26,30,31,36)/t11-/m0/s1
InChIKeyKNGKIJROXHUSDA-NSHDSACASA-N
XLogP0.88
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 118471981) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(C(F)(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The InChIKey is KNGKIJROXHUSDA-NSHDSACASA-N. The full InChI is InChI=1S/C22H21F3N10O3/c1-11(35-10-29-17-15(35)19(37)33(3)21(38)32(17)2)18(36)31-14-4-5-26-16(30-14)12-6-27-20(28-7-12)34-8-13(9-34)22(23,24)25/h4-7,10-11,13H,8-9H2,1-3H3,(H,26,30,31,36)/t11-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 530.47 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 118471981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).