2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C23H25IN6O — CID 89418305

IUPAC2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(CI)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C23H25IN6O/c1-14(28-21-17(12-25)13-27-23(26)29-21)19-10-15-6-5-7-16(11-24)20(15)22(31)30(19)18-8-3-2-4-9-18/h5-7,10,13-14,18H,2-4,8-9,11H2,1H3,(H3,26,27,28,29)/t14-/m0/s1
InChIKeyNEUPHAQLENLCRG-AWEZNQCLSA-N
MW528.40 g/mol
LogP4.86
Rot. Bonds5

About 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 89418305) has the molecular formula C23H25IN6O and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID89418305
Molecular FormulaC23H25IN6O
Molecular Weight528.40 g/mol
Exact Mass528.11
IUPAC Name2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(CI)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C23H25IN6O/c1-14(28-21-17(12-25)13-27-23(26)29-21)19-10-15-6-5-7-16(11-24)20(15)22(31)30(19)18-8-3-2-4-9-18/h5-7,10,13-14,18H,2-4,8-9,11H2,1H3,(H3,26,27,28,29)/t14-/m0/s1
InChIKeyNEUPHAQLENLCRG-AWEZNQCLSA-N
XLogP4.86
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 89418305) is 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(CI)c2c(=O)n1C1CCCCC1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NEUPHAQLENLCRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25IN6O/c1-14(28-21-17(12-25)13-27-23(26)29-21)19-10-15-6-5-7-16(11-24)20(15)22(31)30(19)18-8-3-2-4-9-18/h5-7,10,13-14,18H,2-4,8-9,11H2,1H3,(H3,26,27,28,29)/t14-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 528.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89418305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).