(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide

C25H22F2N10O3 — CID 130464476

IUPAC(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C25H22F2N10O3/c1-14(21(38)34-18-11-28-10-17(33-18)15-8-30-23(31-9-15)25(2,26)27)37-13-32-20-19(37)22(39)36(24(40)35(20)3)12-16-6-4-5-7-29-16/h4-11,13-14H,12H2,1-3H3,(H,33,34,38)/t14-/m0/s1
InChIKeyMKRCAZRWRNAQAN-AWEZNQCLSA-N
MW548.51 g/mol
LogP1.90
Rot. Bonds7

About (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide

(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide (PubChem CID 130464476) has the molecular formula C25H22F2N10O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
PubChem CID130464476
Molecular FormulaC25H22F2N10O3
Molecular Weight548.51 g/mol
Exact Mass548.18
IUPAC Name(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C25H22F2N10O3/c1-14(21(38)34-18-11-28-10-17(33-18)15-8-30-23(31-9-15)25(2,26)27)37-13-32-20-19(37)22(39)36(24(40)35(20)3)12-16-6-4-5-7-29-16/h4-11,13-14H,12H2,1-3H3,(H,33,34,38)/t14-/m0/s1
InChIKeyMKRCAZRWRNAQAN-AWEZNQCLSA-N
XLogP1.90
TPSA155.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide (CID 130464476) is (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.
What is the InChIKey of (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide?
The InChIKey is MKRCAZRWRNAQAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22F2N10O3/c1-14(21(38)34-18-11-28-10-17(33-18)15-8-30-23(31-9-15)25(2,26)27)37-13-32-20-19(37)22(39)36(24(40)35(20)3)12-16-6-4-5-7-29-16/h4-11,13-14H,12H2,1-3H3,(H,33,34,38)/t14-/m0/s1.
What are the key properties of (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide?
(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide has a molecular weight of 548.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide is sourced from PubChem (CID 130464476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).