7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine

C25H23Cl2N5O2 — CID 138748611

IUPAC7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3cc(Cl)c(N)nc3c1)=C[C@H]2n1ccc2cnc(Cl)nc21
InChIInChI=1S/C25H23Cl2N5O2/c1-25(2)33-20-15(6-4-13-3-5-14-10-17(26)22(28)30-18(14)9-13)11-19(21(20)34-25)32-8-7-16-12-29-24(27)31-23(16)32/h3,5,7-12,19-21H,4,6H2,1-2H3,(H2,28,30)/t19-,20-,21+/m1/s1
InChIKeyLXSVOPLRSGQTPG-NJYVYQBISA-N
MW496.40 g/mol
LogP5.50
Rot. Bonds4

About 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine

7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine (PubChem CID 138748611) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
PubChem CID138748611
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3cc(Cl)c(N)nc3c1)=C[C@H]2n1ccc2cnc(Cl)nc21
InChIInChI=1S/C25H23Cl2N5O2/c1-25(2)33-20-15(6-4-13-3-5-14-10-17(26)22(28)30-18(14)9-13)11-19(21(20)34-25)32-8-7-16-12-29-24(27)31-23(16)32/h3,5,7-12,19-21H,4,6H2,1-2H3,(H2,28,30)/t19-,20-,21+/m1/s1
InChIKeyLXSVOPLRSGQTPG-NJYVYQBISA-N
XLogP5.50
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine?
The IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine (CID 138748611) is 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3cc(Cl)c(N)nc3c1)=C[C@H]2n1ccc2cnc(Cl)nc21.
What is the InChIKey of 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine?
The InChIKey is LXSVOPLRSGQTPG-NJYVYQBISA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-25(2)33-20-15(6-4-13-3-5-14-10-17(26)22(28)30-18(14)9-13)11-19(21(20)34-25)32-8-7-16-12-29-24(27)31-23(16)32/h3,5,7-12,19-21H,4,6H2,1-2H3,(H2,28,30)/t19-,20-,21+/m1/s1.
What are the key properties of 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine?
7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine has a molecular weight of 496.40 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine is sourced from PubChem (CID 138748611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).