1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone

C22H25BrN6O3 — CID 177382573

IUPAC1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N)ncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25BrN6O3/c1-10(30)17-21(25)26-9-27-22(17)29-16-8-13(18(31)19(16)32)5-3-11-2-4-12-7-14(23)20(24)28-15(12)6-11/h2,4,6-7,9,13,16,18-19,31-32H,3,5,8H2,1H3,(H2,24,28)(H3,25,26,27,29)/t13-,16+,18+,19-/m0/s1
InChIKeyWJXXUQNXLPSLSR-QVSURHGTSA-N
MW501.39 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone

1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone (PubChem CID 177382573) has the molecular formula C22H25BrN6O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone
PubChem CID177382573
Molecular FormulaC22H25BrN6O3
Molecular Weight501.39 g/mol
Exact Mass500.12
IUPAC Name1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N)ncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25BrN6O3/c1-10(30)17-21(25)26-9-27-22(17)29-16-8-13(18(31)19(16)32)5-3-11-2-4-12-7-14(23)20(24)28-15(12)6-11/h2,4,6-7,9,13,16,18-19,31-32H,3,5,8H2,1H3,(H2,24,28)(H3,25,26,27,29)/t13-,16+,18+,19-/m0/s1
InChIKeyWJXXUQNXLPSLSR-QVSURHGTSA-N
XLogP2.31
TPSA160.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935
(1R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486863
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 166484584
7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine
CID 166725025
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)ethyl]cyclopentane-1,2-diol
CID 164951867
(1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 166630828
7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one
CID 155362304
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 159554250
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705398

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone (CID 177382573) is 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1c(N)ncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is WJXXUQNXLPSLSR-QVSURHGTSA-N. The full InChI is InChI=1S/C22H25BrN6O3/c1-10(30)17-21(25)26-9-27-22(17)29-16-8-13(18(31)19(16)32)5-3-11-2-4-12-7-14(23)20(24)28-15(12)6-11/h2,4,6-7,9,13,16,18-19,31-32H,3,5,8H2,1H3,(H2,24,28)(H3,25,26,27,29)/t13-,16+,18+,19-/m0/s1.
What are the key properties of 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone?
1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 501.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 177382573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).