3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C22H20ClIN6O — CID 87075370

IUPAC3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C22H20ClIN6O/c1-12(27-20-17(24)10-25-22(23)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15/h3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28)/t12-/m0/s1
InChIKeyKCBDGWPZVKDJMS-LBPRGKRZSA-N
MW546.80 g/mol
LogP4.96
Rot. Bonds5

About 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 87075370) has the molecular formula C22H20ClIN6O and a molecular weight of 546.80 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID87075370
Molecular FormulaC22H20ClIN6O
Molecular Weight546.80 g/mol
Exact Mass546.04
IUPAC Name3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C22H20ClIN6O/c1-12(27-20-17(24)10-25-22(23)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15/h3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28)/t12-/m0/s1
InChIKeyKCBDGWPZVKDJMS-LBPRGKRZSA-N
XLogP4.96
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.80
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 87075370) is 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1nc(Cl)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is KCBDGWPZVKDJMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClIN6O/c1-12(27-20-17(24)10-25-22(23)28-20)18-8-13-4-3-5-16(14-9-26-29(2)11-14)19(13)21(31)30(18)15-6-7-15/h3-5,8-12,15H,6-7H2,1-2H3,(H,25,27,28)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 546.80 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 87075370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).