N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C26H28F2N8O3 — CID 86763828

IUPACN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCN(Cc3cc(F)cc(F)c3)CC2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H28F2N8O3/c1-16(36-15-30-23-22(36)25(38)33(3)26(39)32(23)2)24(37)31-21-5-4-20(13-29-21)35-8-6-34(7-9-35)14-17-10-18(27)12-19(28)11-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,29,31,37)
InChIKeyRUKMIOJZLAUGBO-UHFFFAOYSA-N
MW538.56 g/mol
LogP1.63
Rot. Bonds6

About N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 86763828) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID86763828
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC NameN-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCN(Cc3cc(F)cc(F)c3)CC2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H28F2N8O3/c1-16(36-15-30-23-22(36)25(38)33(3)26(39)32(23)2)24(37)31-21-5-4-20(13-29-21)35-8-6-34(7-9-35)14-17-10-18(27)12-19(28)11-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,29,31,37)
InChIKeyRUKMIOJZLAUGBO-UHFFFAOYSA-N
XLogP1.63
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 86763828) is N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is CC(C(=O)Nc1ccc(N2CCN(Cc3cc(F)cc(F)c3)CC2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is RUKMIOJZLAUGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-16(36-15-30-23-22(36)25(38)33(3)26(39)32(23)2)24(37)31-21-5-4-20(13-29-21)35-8-6-34(7-9-35)14-17-10-18(27)12-19(28)11-17/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,29,31,37).
What are the key properties of N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 538.56 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 86763828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).