(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C29H30N4O4 — CID 166141839

IUPAC(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESC#Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(C)c4C3)c12
InChIInChI=1S/C29H30N4O4/c1-3-20-5-4-6-21-13-22(34)14-23(26(20)21)27(35)33-15-24-19(2)30-28(31-25(24)16-33)37-18-29(7-8-29)17-32-9-11-36-12-10-32/h1,4-6,13-14,34H,7-12,15-18H2,2H3
InChIKeyXMJQYBJNEUODJI-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.27
Rot. Bonds6

About (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 166141839) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
PubChem CID166141839
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
SMILESC#Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(C)c4C3)c12
InChIInChI=1S/C29H30N4O4/c1-3-20-5-4-6-21-13-22(34)14-23(26(20)21)27(35)33-15-24-19(2)30-28(31-25(24)16-33)37-18-29(7-8-29)17-32-9-11-36-12-10-32/h1,4-6,13-14,34H,7-12,15-18H2,2H3
InChIKeyXMJQYBJNEUODJI-UHFFFAOYSA-N
XLogP3.27
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(2-methylazepan-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-ethynyl-3-hydroxynaphthalen-1-yl)methanone
CID 166141774
(3-hydroxy-8-methylnaphthalen-1-yl)-[4-(3-methylpiperidin-1-yl)-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 166141617
(3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 166141799
[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-hydroxy-8-methylnaphthalen-1-yl)methanone
CID 166141782
N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
CID 168987585
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912259
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170554146
1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 170583636
5-bromo-4-[2-[[1-[(dipropylamino)methyl]cyclopropyl]methoxy]-4-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166141803
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 166072412
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174184903
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185037

Frequently Asked Questions

What is the IUPAC name of (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The IUPAC name of (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 166141839) is (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is C#Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(C)c4C3)c12.
What is the InChIKey of (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
The InChIKey is XMJQYBJNEUODJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-3-20-5-4-6-21-13-22(34)14-23(26(20)21)27(35)33-15-24-19(2)30-28(31-25(24)16-33)37-18-29(7-8-29)17-32-9-11-36-12-10-32/h1,4-6,13-14,34H,7-12,15-18H2,2H3.
What are the key properties of (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?
(8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 498.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethynyl-3-hydroxynaphthalen-1-yl)-[4-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 166141839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).