2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one

C20H22ClN5O — CID 144947531

IUPAC2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCC(C1CC1)n1c(=O)c(NCc2ccc(CN)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H22ClN5O/c1-12(15-6-7-15)26-19-16(8-9-17(21)25-19)24-18(20(26)27)23-11-14-4-2-13(10-22)3-5-14/h2-5,8-9,12,15H,6-7,10-11,22H2,1H3,(H,23,24)
InChIKeyQYARGKDKDAGXQW-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.49
Rot. Bonds6

About 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one

2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one (PubChem CID 144947531) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one
PubChem CID144947531
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCC(C1CC1)n1c(=O)c(NCc2ccc(CN)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H22ClN5O/c1-12(15-6-7-15)26-19-16(8-9-17(21)25-19)24-18(20(26)27)23-11-14-4-2-13(10-22)3-5-14/h2-5,8-9,12,15H,6-7,10-11,22H2,1H3,(H,23,24)
InChIKeyQYARGKDKDAGXQW-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one with MolForge

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Related Compounds

2-chloro-8-(1-cyclopropylethyl)-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]pteridin-7-one
CID 144947504
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440613
2-chloro-8-(1-cyclopropylethyl)-6-[(4-ethylsulfinylphenyl)methylamino]-4-methylpteridin-7-one
CID 145285803
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-chloro-8-[(1S)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140928001
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
6-chloro-2-N-[(4-propan-2-ylphenyl)methyl]pyridine-2,3-diamine
CID 115474027
4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 130270228
8-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440569
6-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-4-(1-cyclopropylethyl)-2-[(5-ethylsulfanyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
CID 154986759

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one (CID 144947531) is 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one is CC(C1CC1)n1c(=O)c(NCc2ccc(CN)cc2)nc2ccc(Cl)nc21.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is QYARGKDKDAGXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-12(15-6-7-15)26-19-16(8-9-17(21)25-19)24-18(20(26)27)23-11-14-4-2-13(10-22)3-5-14/h2-5,8-9,12,15H,6-7,10-11,22H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one?
2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 383.88 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methylamino]-6-chloro-4-(1-cyclopropylethyl)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 144947531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).