3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine

C27H27ClFN5O2 — CID 172722097

IUPAC3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine
SMILESCc1ncnc2c1ccn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C27H27ClFN5O2/c1-13-15-5-7-34(25(15)32-12-31-13)21-17-11-27(17,23-22(21)35-26(2,3)36-23)6-4-14-8-19(29)16-10-18(28)24(30)33-20(16)9-14/h5,7-10,12,17,21-23H,4,6,11H2,1-3H3,(H2,30,33)/t17-,21-,22+,23+,27-/m1/s1
InChIKeyGQPQHFAZRNXDME-DXTWCIHJSA-N
MW508.00 g/mol
LogP5.38
Rot. Bonds4

About 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine

3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine (PubChem CID 172722097) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine.

Molecular Properties

Compound Name3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine
PubChem CID172722097
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine
SMILESCc1ncnc2c1ccn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C27H27ClFN5O2/c1-13-15-5-7-34(25(15)32-12-31-13)21-17-11-27(17,23-22(21)35-26(2,3)36-23)6-4-14-8-19(29)16-10-18(28)24(30)33-20(16)9-14/h5,7-10,12,17,21-23H,4,6,11H2,1-3H3,(H2,30,33)/t17-,21-,22+,23+,27-/m1/s1
InChIKeyGQPQHFAZRNXDME-DXTWCIHJSA-N
XLogP5.38
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine with MolForge

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Related Compounds

7-[2-[(3aS,4R,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
CID 155164875
(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 138748261
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 151421594
7-[2-[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]propyl]-3-chloro-5-fluoroquinolin-2-amine
CID 138748610
(1R,2R,4S,5R)-4-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-methylidenebicyclo[2.1.1]hexane-1,5-diol
CID 138748418
3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline
CID 167597529
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-6-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 155668010
(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 164933537
(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 158042551
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
CID 155705457
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 155176206
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine?
The IUPAC name of 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine (CID 172722097) is 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine.
What is the SMILES notation for 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine?
The canonical SMILES for 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine is Cc1ncnc2c1ccn2[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12.
What is the InChIKey of 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine?
The InChIKey is GQPQHFAZRNXDME-DXTWCIHJSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-13-15-5-7-34(25(15)32-12-31-13)21-17-11-27(17,23-22(21)35-26(2,3)36-23)6-4-14-8-19(29)16-10-18(28)24(30)33-20(16)9-14/h5,7-10,12,17,21-23H,4,6,11H2,1-3H3,(H2,30,33)/t17-,21-,22+,23+,27-/m1/s1.
What are the key properties of 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine?
3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine has a molecular weight of 508.00 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[2-[(1R,2R,4S,5R,6S)-8,8-dimethyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-5-fluoroquinolin-2-amine is sourced from PubChem (CID 172722097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).