N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide

C19H21F2N7O3 — CID 23605633

IUPACN-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)n2C)n(C)c1=O
InChIInChI=1S/C19H21F2N7O3/c1-24-14-15(25(2)19(31)26(3)16(14)29)23-17(24)27-6-8-28(9-7-27)18(30)22-13-5-4-11(20)10-12(13)21/h4-5,10H,6-9H2,1-3H3,(H,22,30)
InChIKeyRGUSRLJEEPECLS-UHFFFAOYSA-N
MW433.42 g/mol
LogP0.60
Rot. Bonds2

About N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide

N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide (PubChem CID 23605633) has the molecular formula C19H21F2N7O3 and a molecular weight of 433.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide
PubChem CID23605633
Molecular FormulaC19H21F2N7O3
Molecular Weight433.42 g/mol
Exact Mass433.17
IUPAC NameN-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide
SMILESCn1c(=O)c2c(nc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)n2C)n(C)c1=O
InChIInChI=1S/C19H21F2N7O3/c1-24-14-15(25(2)19(31)26(3)16(14)29)23-17(24)27-6-8-28(9-7-27)18(30)22-13-5-4-11(20)10-12(13)21/h4-5,10H,6-9H2,1-3H3,(H,22,30)
InChIKeyRGUSRLJEEPECLS-UHFFFAOYSA-N
XLogP0.60
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide (CID 23605633) is N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide is Cn1c(=O)c2c(nc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)n2C)n(C)c1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide?
The InChIKey is RGUSRLJEEPECLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O3/c1-24-14-15(25(2)19(31)26(3)16(14)29)23-17(24)27-6-8-28(9-7-27)18(30)22-13-5-4-11(20)10-12(13)21/h4-5,10H,6-9H2,1-3H3,(H,22,30).
What are the key properties of N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide?
N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide is sourced from PubChem (CID 23605633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).