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

C23H24F2N10O3 — CID 118471422

IUPAC(2S)-N-[2-[2-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H24F2N10O3/c1-13(35-12-29-18-16(35)20(37)33(3)22(38)32(18)2)19(36)31-15-4-7-26-17(30-15)14-10-27-21(28-11-14)34-8-5-23(24,25)6-9-34/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,26,30,31,36)/t13-/m0/s1
InChIKeyYDBUEEXWHNRCOA-ZDUSSCGKSA-N
MW526.51 g/mol
LogP1.12
Rot. Bonds5

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

(2S)-N-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 118471422) has the molecular formula C23H24F2N10O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is (2S)-N-[2-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID118471422
Molecular FormulaC23H24F2N10O3
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Name(2S)-N-[2-[2-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H24F2N10O3/c1-13(35-12-29-18-16(35)20(37)33(3)22(38)32(18)2)19(36)31-15-4-7-26-17(30-15)14-10-27-21(28-11-14)34-8-5-23(24,25)6-9-34/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,26,30,31,36)/t13-/m0/s1
InChIKeyYDBUEEXWHNRCOA-ZDUSSCGKSA-N
XLogP1.12
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 51.12
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 118471422) is (2S)-N-[2-[2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2S)-N-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is YDBUEEXWHNRCOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24F2N10O3/c1-13(35-12-29-18-16(35)20(37)33(3)22(38)32(18)2)19(36)31-15-4-7-26-17(30-15)14-10-27-21(28-11-14)34-8-5-23(24,25)6-9-34/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,26,30,31,36)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
(2S)-N-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 526.51 g/mol, XLogP of 1.12, 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-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 118471422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).