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

C20H18F2N10O3 — CID 118471515

IUPACN-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(F)(F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H18F2N10O3/c1-29-16-14(17(34)30(2)19(29)35)31(10-26-16)7-13(33)27-12-3-4-23-15(28-12)11-5-24-18(25-6-11)32-8-20(21,22)9-32/h3-6,10H,7-9H2,1-2H3,(H,23,27,28,33)
InChIKeyQIDJNVOHESOHLT-UHFFFAOYSA-N
MW484.43 g/mol
LogP-0.23
Rot. Bonds5

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

N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 118471515) has the molecular formula C20H18F2N10O3 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID118471515
Molecular FormulaC20H18F2N10O3
Molecular Weight484.43 g/mol
Exact Mass484.15
IUPAC NameN-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(F)(F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H18F2N10O3/c1-29-16-14(17(34)30(2)19(29)35)31(10-26-16)7-13(33)27-12-3-4-23-15(28-12)11-5-24-18(25-6-11)32-8-20(21,22)9-32/h3-6,10H,7-9H2,1-2H3,(H,23,27,28,33)
InChIKeyQIDJNVOHESOHLT-UHFFFAOYSA-N
XLogP-0.23
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 118471515) is N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(F)(F)C4)nc3)n2)n(C)c1=O.
What is the InChIKey of N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is QIDJNVOHESOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N10O3/c1-29-16-14(17(34)30(2)19(29)35)31(10-26-16)7-13(33)27-12-3-4-23-15(28-12)11-5-24-18(25-6-11)32-8-20(21,22)9-32/h3-6,10H,7-9H2,1-2H3,(H,23,27,28,33).
What are the key properties of N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 484.43 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 118471515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).