3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C32H31N7O4 — CID 71273807

IUPAC3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H31N7O4/c1-20(36-29-25(19-35-32(33)37-29)30(40)38-13-15-43-16-14-38)26-17-22-7-6-10-24(21-11-12-34-27(18-21)42-2)28(22)31(41)39(26)23-8-4-3-5-9-23/h3-12,17-20H,13-16H2,1-2H3,(H3,33,35,36,37)/t20-/m0/s1
InChIKeyCEGUHLBILNSSIR-FQEVSTJZSA-N
MW577.65 g/mol
LogP4.08
Rot. Bonds7

About 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71273807) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID71273807
Molecular FormulaC32H31N7O4
Molecular Weight577.65 g/mol
Exact Mass577.24
IUPAC Name3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H31N7O4/c1-20(36-29-25(19-35-32(33)37-29)30(40)38-13-15-43-16-14-38)26-17-22-7-6-10-24(21-11-12-34-27(18-21)42-2)28(22)31(41)39(26)23-8-4-3-5-9-23/h3-12,17-20H,13-16H2,1-2H3,(H3,33,35,36,37)/t20-/m0/s1
InChIKeyCEGUHLBILNSSIR-FQEVSTJZSA-N
XLogP4.08
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71273807) is 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is CEGUHLBILNSSIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-20(36-29-25(19-35-32(33)37-29)30(40)38-13-15-43-16-14-38)26-17-22-7-6-10-24(21-11-12-34-27(18-21)42-2)28(22)31(41)39(26)23-8-4-3-5-9-23/h3-12,17-20H,13-16H2,1-2H3,(H3,33,35,36,37)/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 577.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).