3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide

C22H24ClN7O2 — CID 123413199

IUPAC3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=NC(C(=O)NC2CCOCC2)c2c(Cl)cccc2C1
InChIInChI=1S/C22H24ClN7O2/c1-12(28-21-15(10-24)20(25)26-11-27-21)17-9-13-3-2-4-16(23)18(13)19(30-17)22(31)29-14-5-7-32-8-6-14/h2-4,11-12,14,19H,5-9H2,1H3,(H,29,31)(H3,25,26,27,28)/t12-,19?/m0/s1
InChIKeyWAVDNWFRGBSKKZ-HSLMYDHPSA-N
MW453.93 g/mol
LogP2.42
Rot. Bonds5

About 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide

3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 123413199) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID123413199
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=NC(C(=O)NC2CCOCC2)c2c(Cl)cccc2C1
InChIInChI=1S/C22H24ClN7O2/c1-12(28-21-15(10-24)20(25)26-11-27-21)17-9-13-3-2-4-16(23)18(13)19(30-17)22(31)29-14-5-7-32-8-6-14/h2-4,11-12,14,19H,5-9H2,1H3,(H,29,31)(H3,25,26,27,28)/t12-,19?/m0/s1
InChIKeyWAVDNWFRGBSKKZ-HSLMYDHPSA-N
XLogP2.42
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide (CID 123413199) is 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide is C[C@H](Nc1ncnc(N)c1C#N)C1=NC(C(=O)NC2CCOCC2)c2c(Cl)cccc2C1.
What is the InChIKey of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is WAVDNWFRGBSKKZ-HSLMYDHPSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-12(28-21-15(10-24)20(25)26-11-27-21)17-9-13-3-2-4-16(23)18(13)19(30-17)22(31)29-14-5-7-32-8-6-14/h2-4,11-12,14,19H,5-9H2,1H3,(H,29,31)(H3,25,26,27,28)/t12-,19?/m0/s1.
What are the key properties of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide?
3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 123413199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).