7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine

C26H29FN6O2 — CID 126637246

IUPAC7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(F)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H29FN6O2/c1-26(2)34-21-16(7-5-14-4-6-15-11-18(27)23(28)32-19(15)10-14)12-20(22(21)35-26)33-9-8-17-24(29-3)30-13-31-25(17)33/h4,6,8-11,13,16,20-22H,5,7,12H2,1-3H3,(H2,28,32)(H,29,30,31)/t16-,20+,21+,22-/m0/s1
InChIKeyBWZLLGWIMCNSHW-ZJQURUERSA-N
MW476.56 g/mol
LogP4.46
Rot. Bonds5

About 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine

7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine (PubChem CID 126637246) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
PubChem CID126637246
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(F)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H29FN6O2/c1-26(2)34-21-16(7-5-14-4-6-15-11-18(27)23(28)32-19(15)10-14)12-20(22(21)35-26)33-9-8-17-24(29-3)30-13-31-25(17)33/h4,6,8-11,13,16,20-22H,5,7,12H2,1-3H3,(H2,28,32)(H,29,30,31)/t16-,20+,21+,22-/m0/s1
InChIKeyBWZLLGWIMCNSHW-ZJQURUERSA-N
XLogP4.46
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine?
The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine (CID 126637246) is 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(F)c(N)nc3c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine?
The InChIKey is BWZLLGWIMCNSHW-ZJQURUERSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-26(2)34-21-16(7-5-14-4-6-15-11-18(27)23(28)32-19(15)10-14)12-20(22(21)35-26)33-9-8-17-24(29-3)30-13-31-25(17)33/h4,6,8-11,13,16,20-22H,5,7,12H2,1-3H3,(H2,28,32)(H,29,30,31)/t16-,20+,21+,22-/m0/s1.
What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine?
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine has a molecular weight of 476.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine is sourced from PubChem (CID 126637246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).