1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol

C28H30N6O2 — CID 167569356

IUPAC1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol
SMILESC=C1c2cc3ccccc3n2-c2nc(Nc3ccc(N4CCC(O)CC4)cc3OCC)ncc2N1C
InChIInChI=1S/C28H30N6O2/c1-4-36-26-16-20(33-13-11-21(35)12-14-33)9-10-22(26)30-28-29-17-25-27(31-28)34-23-8-6-5-7-19(23)15-24(34)18(2)32(25)3/h5-10,15-17,21,35H,2,4,11-14H2,1,3H3,(H,29,30,31)
InChIKeyDKZSZKGXZLAKOQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.94
Rot. Bonds5

About 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol

1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol (PubChem CID 167569356) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol
PubChem CID167569356
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol
SMILESC=C1c2cc3ccccc3n2-c2nc(Nc3ccc(N4CCC(O)CC4)cc3OCC)ncc2N1C
InChIInChI=1S/C28H30N6O2/c1-4-36-26-16-20(33-13-11-21(35)12-14-33)9-10-22(26)30-28-29-17-25-27(31-28)34-23-8-6-5-7-19(23)15-24(34)18(2)32(25)3/h5-10,15-17,21,35H,2,4,11-14H2,1,3H3,(H,29,30,31)
InChIKeyDKZSZKGXZLAKOQ-UHFFFAOYSA-N
XLogP4.94
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
CID 155313014
9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118626987
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253
1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 143003273
5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
CID 58235721
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
1-(3-ethoxy-4-methylphenyl)piperidin-4-ol
CID 144712555
(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11504228
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide
CID 143003174
N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 164911818

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol (CID 167569356) is 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol is C=C1c2cc3ccccc3n2-c2nc(Nc3ccc(N4CCC(O)CC4)cc3OCC)ncc2N1C.
What is the InChIKey of 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol?
The InChIKey is DKZSZKGXZLAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-36-26-16-20(33-13-11-21(35)12-14-33)9-10-22(26)30-28-29-17-25-27(31-28)34-23-8-6-5-7-19(23)15-24(34)18(2)32(25)3/h5-10,15-17,21,35H,2,4,11-14H2,1,3H3,(H,29,30,31).
What are the key properties of 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol?
1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol has a molecular weight of 482.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-[(5-methyl-6-methylideneindolo[2,1-h]pteridin-2-yl)amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 167569356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).