2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C26H29N5O2 — CID 167068048

IUPAC2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1C=C(C2CCNCC2)C=CC1N(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H29N5O2/c1-17-15-19(18-9-12-27-13-10-18)3-8-24(17)31(2)20-4-6-21(7-5-20)33-26-29-23-16-28-14-11-22(23)25(32)30-26/h3-8,11,14-18,24,27H,9-10,12-13H2,1-2H3,(H,29,30,32)
InChIKeyGDLTWIQVRKYHBO-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.05
Rot. Bonds5

About 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167068048) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167068048
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC1C=C(C2CCNCC2)C=CC1N(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1
InChIInChI=1S/C26H29N5O2/c1-17-15-19(18-9-12-27-13-10-18)3-8-24(17)31(2)20-4-6-21(7-5-20)33-26-29-23-16-28-14-11-22(23)25(32)30-26/h3-8,11,14-18,24,27H,9-10,12-13H2,1-2H3,(H,29,30,32)
InChIKeyGDLTWIQVRKYHBO-UHFFFAOYSA-N
XLogP4.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-[4-(difluoromethoxy)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953214
N-[4-[N-methyl-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]anilino]phenyl]cyclopropanecarboxamide
CID 136953960
2-[4-[4-(1-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002387
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-[4-[(2R)-butan-2-yl]-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002372
2-[4-[4-(2-methoxyethyl)-N-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002579
2-[4-[cyclopentyl(methyl)amino]-3-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072362
2-[4-(N-ethyl-4-propan-2-ylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002302
2-[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002334
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)-methylamino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953427
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 167068048) is 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CC1C=C(C2CCNCC2)C=CC1N(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GDLTWIQVRKYHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-15-19(18-9-12-27-13-10-18)3-8-24(17)31(2)20-4-6-21(7-5-20)33-26-29-23-16-28-14-11-22(23)25(32)30-26/h3-8,11,14-18,24,27H,9-10,12-13H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 443.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-(6-methyl-4-piperidin-4-ylcyclohexa-2,4-dien-1-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167068048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).