(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

C25H26FN5O2 — CID 156503431

IUPAC(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C25H26FN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)21-11-18-15(4-6-25(18,33)22(21)32)8-14-2-3-16-10-19(26)23(27)30-20(16)9-14/h2-3,5,7,9-10,12,15,18,21-22,32-33H,4,6,8,11H2,1H3,(H2,27,30)/t15-,18+,21+,22-,25+/m0/s1
InChIKeyCKKZPYGYLPGVCZ-VCFPWYINSA-N
MW447.51 g/mol
LogP3.31
Rot. Bonds3

About (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (PubChem CID 156503431) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

Molecular Properties

Compound Name(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
PubChem CID156503431
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C25H26FN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)21-11-18-15(4-6-25(18,33)22(21)32)8-14-2-3-16-10-19(26)23(27)30-20(16)9-14/h2-3,5,7,9-10,12,15,18,21-22,32-33H,4,6,8,11H2,1H3,(H2,27,30)/t15-,18+,21+,22-,25+/m0/s1
InChIKeyCKKZPYGYLPGVCZ-VCFPWYINSA-N
XLogP3.31
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (CID 156503431) is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.
What is the SMILES notation for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The canonical SMILES for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O.
What is the InChIKey of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The InChIKey is CKKZPYGYLPGVCZ-VCFPWYINSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-13-17-5-7-31(24(17)29-12-28-13)21-11-18-15(4-6-25(18,33)22(21)32)8-14-2-3-16-10-19(26)23(27)30-20(16)9-14/h2-3,5,7,9-10,12,15,18,21-22,32-33H,4,6,8,11H2,1H3,(H2,27,30)/t15-,18+,21+,22-,25+/m0/s1.
What are the key properties of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol has a molecular weight of 447.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is sourced from PubChem (CID 156503431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).