[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C28H28N6O3 — CID 163290830

IUPAC[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(=O)N5CCOCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H28N6O3/c1-36-26-13-19-4-5-29-14-22(19)12-25(26)33-28-31-17-20-3-2-18(11-24(20)32-28)21-10-23(16-30-15-21)27(35)34-6-8-37-9-7-34/h2-3,10-13,15-17,29H,4-9,14H2,1H3,(H,31,32,33)
InChIKeyIHNPAKIZQBMGSB-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.56
Rot. Bonds5

About [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 163290830) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID163290830
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(=O)N5CCOCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H28N6O3/c1-36-26-13-19-4-5-29-14-22(19)12-25(26)33-28-31-17-20-3-2-18(11-24(20)32-28)21-10-23(16-30-15-21)27(35)34-6-8-37-9-7-34/h2-3,10-13,15-17,29H,4-9,14H2,1H3,(H,31,32,33)
InChIKeyIHNPAKIZQBMGSB-UHFFFAOYSA-N
XLogP3.56
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

Hpk1-IN-3
CID 155883041
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
Hpk1-IN-4
CID 155925915
4-(2-tert-butylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291143
WO2022098809, Example 4-3
CID 163291165
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
CID 163291180
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291207

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 163290830) is [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone is COc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(=O)N5CCOCC5)c4)cc3n1)CNCC2.
What is the InChIKey of [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is IHNPAKIZQBMGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-36-26-13-19-4-5-29-14-22(19)12-25(26)33-28-31-17-20-3-2-18(11-24(20)32-28)21-10-23(16-30-15-21)27(35)34-6-8-37-9-7-34/h2-3,10-13,15-17,29H,4-9,14H2,1H3,(H,31,32,33).
What are the key properties of [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
[5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 496.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163290830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).