7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine

C27H30FN5O2 — CID 155164855

IUPAC7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncc(F)c43)C[C@](C)(CCc3ccc4ccc(N)nc4c3)[C@H]2O1
InChIInChI=1S/C27H30FN5O2/c1-26(2)34-23-20(33-11-9-17-22(33)18(28)14-31-25(17)30)13-27(3,24(23)35-26)10-8-15-4-5-16-6-7-21(29)32-19(16)12-15/h4-7,9,11-12,14,20,23-24H,8,10,13H2,1-3H3,(H2,29,32)(H2,30,31)/t20-,23+,24+,27+/m1/s1
InChIKeyBMLIZYBMIZCDNU-PHYRLJMMSA-N
MW475.57 g/mol
LogP4.99
Rot. Bonds4

About 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine

7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine (PubChem CID 155164855) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine
PubChem CID155164855
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)ncc(F)c43)C[C@](C)(CCc3ccc4ccc(N)nc4c3)[C@H]2O1
InChIInChI=1S/C27H30FN5O2/c1-26(2)34-23-20(33-11-9-17-22(33)18(28)14-31-25(17)30)13-27(3,24(23)35-26)10-8-15-4-5-16-6-7-21(29)32-19(16)12-15/h4-7,9,11-12,14,20,23-24H,8,10,13H2,1-3H3,(H2,29,32)(H2,30,31)/t20-,23+,24+,27+/m1/s1
InChIKeyBMLIZYBMIZCDNU-PHYRLJMMSA-N
XLogP4.99
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine?
The IUPAC name of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine (CID 155164855) is 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine?
The canonical SMILES for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine is CC1(C)O[C@H]2[C@H](n3ccc4c(N)ncc(F)c43)C[C@](C)(CCc3ccc4ccc(N)nc4c3)[C@H]2O1.
What is the InChIKey of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine?
The InChIKey is BMLIZYBMIZCDNU-PHYRLJMMSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-26(2)34-23-20(33-11-9-17-22(33)18(28)14-31-25(17)30)13-27(3,24(23)35-26)10-8-15-4-5-16-6-7-21(29)32-19(16)12-15/h4-7,9,11-12,14,20,23-24H,8,10,13H2,1-3H3,(H2,29,32)(H2,30,31)/t20-,23+,24+,27+/m1/s1.
What are the key properties of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine?
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine has a molecular weight of 475.57 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]quinolin-2-amine is sourced from PubChem (CID 155164855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).