2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C26H28N6O — CID 137482037

IUPAC2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Cc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-31(21-6-8-22(9-7-21)32-14-11-19(27)12-15-32)20-4-2-18(3-5-20)16-25-29-24-17-28-13-10-23(24)26(33)30-25/h2-10,13,17,19H,11-12,14-16,27H2,1H3,(H,29,30,33)
InChIKeyCJCOTNZEYZWMSL-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.60
Rot. Bonds5

About 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137482037) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137482037
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Cc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-31(21-6-8-22(9-7-21)32-14-11-19(27)12-15-32)20-4-2-18(3-5-20)16-25-29-24-17-28-13-10-23(24)26(33)30-25/h2-10,13,17,19H,11-12,14-16,27H2,1H3,(H,29,30,33)
InChIKeyCJCOTNZEYZWMSL-UHFFFAOYSA-N
XLogP3.60
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[N-methyl-4-(oxolan-3-yloxy)anilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137214950
2-[[4-[4-(1-methoxypropan-2-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072374
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol
CID 118960655
2-[[1-(2-methoxyethyl)indazol-6-yl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137231257
2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953461
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
CID 136953960
2-[4-[cyclopentyl(methyl)amino]-3-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072362

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137482037) is 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Cc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(N2CCC(N)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CJCOTNZEYZWMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-31(21-6-8-22(9-7-21)32-14-11-19(27)12-15-32)20-4-2-18(3-5-20)16-25-29-24-17-28-13-10-23(24)26(33)30-25/h2-10,13,17,19H,11-12,14-16,27H2,1H3,(H,29,30,33).
What are the key properties of 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137482037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).