1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea

C25H32N6O2 — CID 83276797

IUPAC1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea
SMILESCc1ccc(Cn2c(=O)c(N3CCC(NC(=O)NC(C)(C)C)CC3)nc3cccnc32)cc1
InChIInChI=1S/C25H32N6O2/c1-17-7-9-18(10-8-17)16-31-21-20(6-5-13-26-21)28-22(23(31)32)30-14-11-19(12-15-30)27-24(33)29-25(2,3)4/h5-10,13,19H,11-12,14-16H2,1-4H3,(H2,27,29,33)
InChIKeyVSDAGOXHXUHAMY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.21
Rot. Bonds4

About 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea

1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea (PubChem CID 83276797) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea
PubChem CID83276797
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea
SMILESCc1ccc(Cn2c(=O)c(N3CCC(NC(=O)NC(C)(C)C)CC3)nc3cccnc32)cc1
InChIInChI=1S/C25H32N6O2/c1-17-7-9-18(10-8-17)16-31-21-20(6-5-13-26-21)28-22(23(31)32)30-14-11-19(12-15-30)27-24(33)29-25(2,3)4/h5-10,13,19H,11-12,14-16H2,1-4H3,(H2,27,29,33)
InChIKeyVSDAGOXHXUHAMY-UHFFFAOYSA-N
XLogP3.21
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(4-methylphenyl)urea
CID 53021678
(3S)-N-cyclooctyl-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92869797
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(2-methoxyethyl)urea
CID 53021717
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-[(4-methylphenyl)methyl]pyrido[2,3-b]pyrazin-3-one
CID 83276810
N-(2-ethylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-4-carboxamide
CID 50781388
(3S)-N-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889280
(3R)-N-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889279
N-(2-ethyl-6-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-4-carboxamide
CID 50781674
(3S)-N-(2-chlorophenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889244
N-(3,5-dimethylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 50781351
4-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 50781639
1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 46324928

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea (CID 83276797) is 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea is Cc1ccc(Cn2c(=O)c(N3CCC(NC(=O)NC(C)(C)C)CC3)nc3cccnc32)cc1.
What is the InChIKey of 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea?
The InChIKey is VSDAGOXHXUHAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-7-9-18(10-8-17)16-31-21-20(6-5-13-26-21)28-22(23(31)32)30-14-11-19(12-15-30)27-24(33)29-25(2,3)4/h5-10,13,19H,11-12,14-16H2,1-4H3,(H2,27,29,33).
What are the key properties of 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea?
1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea has a molecular weight of 448.57 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidin-4-yl]urea is sourced from PubChem (CID 83276797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).