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

C21H20F2N10O3 — CID 118471811

IUPAC(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H20F2N10O3/c1-11(33-10-27-16-14(33)18(35)31(3)20(36)30(16)2)17(34)29-13-4-5-24-15(28-13)12-6-25-19(26-7-12)32-8-21(22,23)9-32/h4-7,10-11H,8-9H2,1-3H3,(H,24,28,29,34)/t11-/m0/s1
InChIKeyOQQUTQMWOPOALA-NSHDSACASA-N
MW498.45 g/mol
LogP0.34
Rot. Bonds5

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

(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 118471811) has the molecular formula C21H20F2N10O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID118471811
Molecular FormulaC21H20F2N10O3
Molecular Weight498.45 g/mol
Exact Mass498.17
IUPAC Name(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H20F2N10O3/c1-11(33-10-27-16-14(33)18(35)31(3)20(36)30(16)2)17(34)29-13-4-5-24-15(28-13)12-6-25-19(26-7-12)32-8-21(22,23)9-32/h4-7,10-11H,8-9H2,1-3H3,(H,24,28,29,34)/t11-/m0/s1
InChIKeyOQQUTQMWOPOALA-NSHDSACASA-N
XLogP0.34
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 118471811) is (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC(F)(F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is OQQUTQMWOPOALA-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F2N10O3/c1-11(33-10-27-16-14(33)18(35)31(3)20(36)30(16)2)17(34)29-13-4-5-24-15(28-13)12-6-25-19(26-7-12)32-8-21(22,23)9-32/h4-7,10-11H,8-9H2,1-3H3,(H,24,28,29,34)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 498.45 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 118471811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).