4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

C29H22F2N6O2 — CID 71274299

IUPAC4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(F)F)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H22F2N6O2/c1-17(35-27-21(13-32)15-34-18(2)36-27)25-12-19-7-6-10-24(20-11-23(16-33-14-20)39-29(30)31)26(19)28(38)37(25)22-8-4-3-5-9-22/h3-12,14-17,29H,1-2H3,(H,34,35,36)/t17-/m0/s1
InChIKeyKMXXKQVYVVTZIH-KRWDZBQOSA-N
MW524.53 g/mol
LogP5.80
Rot. Bonds7

About 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 71274299) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
PubChem CID71274299
Molecular FormulaC29H22F2N6O2
Molecular Weight524.53 g/mol
Exact Mass524.18
IUPAC Name4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(F)F)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H22F2N6O2/c1-17(35-27-21(13-32)15-34-18(2)36-27)25-12-19-7-6-10-24(20-11-23(16-33-14-20)39-29(30)31)26(19)28(38)37(25)22-8-4-3-5-9-22/h3-12,14-17,29H,1-2H3,(H,34,35,36)/t17-/m0/s1
InChIKeyKMXXKQVYVVTZIH-KRWDZBQOSA-N
XLogP5.80
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (CID 71274299) is 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(F)F)c4)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is KMXXKQVYVVTZIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c1-17(35-27-21(13-32)15-34-18(2)36-27)25-12-19-7-6-10-24(20-11-23(16-33-14-20)39-29(30)31)26(19)28(38)37(25)22-8-4-3-5-9-22/h3-12,14-17,29H,1-2H3,(H,34,35,36)/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 524.53 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[8-[5-(difluoromethoxy)-3-pyridinyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71274299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).