N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

C25H31FN4O3 — CID 53209538

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C25H31FN4O3/c1-16(2)13-30-15-28-24-22(25(30)32)21(17(3)33-24)23(31)27-12-18-8-10-29(11-9-18)14-19-6-4-5-7-20(19)26/h4-7,15-16,18H,8-14H2,1-3H3,(H,27,31)
InChIKeyDBXDSJLAHONCOY-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.74
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (PubChem CID 53209538) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
PubChem CID53209538
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C25H31FN4O3/c1-16(2)13-30-15-28-24-22(25(30)32)21(17(3)33-24)23(31)27-12-18-8-10-29(11-9-18)14-19-6-4-5-7-20(19)26/h4-7,15-16,18H,8-14H2,1-3H3,(H,27,31)
InChIKeyDBXDSJLAHONCOY-UHFFFAOYSA-N
XLogP3.74
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzylpyrrolidin-3-yl)methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 71035742
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-4-morpholin-4-ylfuro[2,3-d]pyrimidine-5-carboxamide
CID 20925403
N-[(2-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 20925104
N-(2-ethylphenyl)-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209476
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209371
N-cyclohexyl-N,6-dimethyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209396
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 86786241
6-methyl-5-(2-methylpiperidine-1-carbonyl)-3-(2-methylpropyl)furo[2,3-d]pyrimidin-4-one
CID 53209401
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-4-oxopyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186556
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324731
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-hydroxypyridine-2-carboxamide
CID 56709536
5-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-N-(1-phenylethyl)furo[3,2-c]pyridine-3-carboxamide
CID 71838225

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (CID 53209538) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DBXDSJLAHONCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-16(2)13-30-15-28-24-22(25(30)32)21(17(3)33-24)23(31)27-12-18-8-10-29(11-9-18)14-19-6-4-5-7-20(19)26/h4-7,15-16,18H,8-14H2,1-3H3,(H,27,31).
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 53209538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).