2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol

C25H28N6O2 — CID 118960655

IUPAC2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol
SMILESCN(c1ccc(OC2(O)N=Cc3ccncc3N2)cc1)c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C25H28N6O2/c1-30(20-2-4-22(5-3-20)31-14-11-19(26)12-15-31)21-6-8-23(9-7-21)33-25(32)28-16-18-10-13-27-17-24(18)29-25/h2-10,13,16-17,19,29,32H,11-12,14-15,26H2,1H3
InChIKeyRYNDBTOIQJIXMQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol

2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol (PubChem CID 118960655) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol.

Molecular Properties

Compound Name2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol
PubChem CID118960655
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol
SMILESCN(c1ccc(OC2(O)N=Cc3ccncc3N2)cc1)c1ccc(N2CCC(N)CC2)cc1
InChIInChI=1S/C25H28N6O2/c1-30(20-2-4-22(5-3-20)31-14-11-19(26)12-15-31)21-6-8-23(9-7-21)33-25(32)28-16-18-10-13-27-17-24(18)29-25/h2-10,13,16-17,19,29,32H,11-12,14-15,26H2,1H3
InChIKeyRYNDBTOIQJIXMQ-UHFFFAOYSA-N
XLogP3.30
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenyl]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137482037
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
1-(4-fluorophenyl)piperidin-4-amine;hydrochloride
CID 53442031
1-(4-cycloheptyloxyphenyl)piperidin-4-amine
CID 82925702
1-(5-bromo-3-pyridinyl)piperidin-4-amine
CID 70343493
4-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67060660
1-(4-morpholin-4-ylphenyl)piperidin-4-amine
CID 63180022
[4-(4-aminopiperidin-1-yl)phenyl]methanol
CID 124707256
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
1-pyridin-4-ylpyrrolidin-3-amine;dihydrochloride
CID 91623879
4-N-methyl-4-N-(1-phenylpiperidin-4-yl)cyclohexane-1,4-diamine
CID 104973837
4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 155453460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol?
The IUPAC name of 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol (CID 118960655) is 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol.
What is the SMILES notation for 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol?
The canonical SMILES for 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol is CN(c1ccc(OC2(O)N=Cc3ccncc3N2)cc1)c1ccc(N2CCC(N)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol?
The InChIKey is RYNDBTOIQJIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30(20-2-4-22(5-3-20)31-14-11-19(26)12-15-31)21-6-8-23(9-7-21)33-25(32)28-16-18-10-13-27-17-24(18)29-25/h2-10,13,16-17,19,29,32H,11-12,14-15,26H2,1H3.
What are the key properties of 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol?
2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol has a molecular weight of 444.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-aminopiperidin-1-yl)-N-methylanilino]phenoxy]-1H-pyrido[3,4-d]pyrimidin-2-ol is sourced from PubChem (CID 118960655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).