2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol

C27H29N5O2 — CID 163290802

IUPAC2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(C)(C)O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C27H29N5O2/c1-27(2,33)22-9-20(13-28-15-22)17-5-6-19-14-29-26(30-23(19)10-17)31-24-11-21-16-32(3)8-7-18(21)12-25(24)34-4/h5-6,9-15,33H,7-8,16H2,1-4H3,(H,29,30,31)
InChIKeyUZIFQISGLBXJMT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.66
Rot. Bonds5

About 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol

2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol (PubChem CID 163290802) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol
PubChem CID163290802
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(C)(C)O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C27H29N5O2/c1-27(2,33)22-9-20(13-28-15-22)17-5-6-19-14-29-26(30-23(19)10-17)31-24-11-21-16-32(3)8-7-18(21)12-25(24)34-4/h5-6,9-15,33H,7-8,16H2,1-4H3,(H,29,30,31)
InChIKeyUZIFQISGLBXJMT-UHFFFAOYSA-N
XLogP4.66
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol (CID 163290802) is 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol is COc1cc2c(cc1Nc1ncc3ccc(-c4cncc(C(C)(C)O)c4)cc3n1)CN(C)CC2.
What is the InChIKey of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is UZIFQISGLBXJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-27(2,33)22-9-20(13-28-15-22)17-5-6-19-14-29-26(30-23(19)10-17)31-24-11-21-16-32(3)8-7-18(21)12-25(24)34-4/h5-6,9-15,33H,7-8,16H2,1-4H3,(H,29,30,31).
What are the key properties of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol?
2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 455.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 163290802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).