[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C22H20ClFN6O2 — CID 69097751

IUPAC[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C22H20ClFN6O2/c1-12(28-21-18-15(24)10-25-20(18)26-11-27-21)16-9-13-3-2-4-14(23)17(13)19(29-16)22(31)30-5-7-32-8-6-30/h2-4,9-12H,5-8H2,1H3,(H2,25,26,27,28)/t12-/m0/s1
InChIKeyDHSYRISJXAZKBR-LBPRGKRZSA-N
MW454.89 g/mol
LogP3.94
Rot. Bonds4

About [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097751) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097751
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C22H20ClFN6O2/c1-12(28-21-18-15(24)10-25-20(18)26-11-27-21)16-9-13-3-2-4-14(23)17(13)19(29-16)22(31)30-5-7-32-8-6-30/h2-4,9-12H,5-8H2,1H3,(H2,25,26,27,28)/t12-/m0/s1
InChIKeyDHSYRISJXAZKBR-LBPRGKRZSA-N
XLogP3.94
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 157175122
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
CID 69097761
N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
CID 57329936
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 158680707
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097747
3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90064275

Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097751) is [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is DHSYRISJXAZKBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-12(28-21-18-15(24)10-25-20(18)26-11-27-21)16-9-13-3-2-4-14(23)17(13)19(29-16)22(31)30-5-7-32-8-6-30/h2-4,9-12H,5-8H2,1H3,(H2,25,26,27,28)/t12-/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 454.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).