7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine

C26H28BrClN6O2 — CID 155623311

IUPAC7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)nc(Cl)nc43)C[C@](C)(CCc3ccc4cc(Br)c(N)nc4c3)[C@H]2O1
InChIInChI=1S/C26H28BrClN6O2/c1-25(2)35-19-18(34-9-7-15-21(29)32-24(28)33-23(15)34)12-26(3,20(19)36-25)8-6-13-4-5-14-11-16(27)22(30)31-17(14)10-13/h4-5,7,9-11,18-20H,6,8,12H2,1-3H3,(H2,30,31)(H2,29,32,33)/t18-,19+,20+,26+/m1/s1
InChIKeyZXOYJCYNQFLTPX-NXHWOCBTSA-N
MW571.91 g/mol
LogP5.66
Rot. Bonds4

About 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine

7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine (PubChem CID 155623311) has the molecular formula C26H28BrClN6O2 and a molecular weight of 571.91 g/mol. Its IUPAC name is 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
PubChem CID155623311
Molecular FormulaC26H28BrClN6O2
Molecular Weight571.91 g/mol
Exact Mass570.11
IUPAC Name7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
SMILESCC1(C)O[C@H]2[C@H](n3ccc4c(N)nc(Cl)nc43)C[C@](C)(CCc3ccc4cc(Br)c(N)nc4c3)[C@H]2O1
InChIInChI=1S/C26H28BrClN6O2/c1-25(2)35-19-18(34-9-7-15-21(29)32-24(28)33-23(15)34)12-26(3,20(19)36-25)8-6-13-4-5-14-11-16(27)22(30)31-17(14)10-13/h4-5,7,9-11,18-20H,6,8,12H2,1-3H3,(H2,30,31)(H2,29,32,33)/t18-,19+,20+,26+/m1/s1
InChIKeyZXOYJCYNQFLTPX-NXHWOCBTSA-N
XLogP5.66
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-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-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine?
The IUPAC name of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine (CID 155623311) is 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine is CC1(C)O[C@H]2[C@H](n3ccc4c(N)nc(Cl)nc43)C[C@](C)(CCc3ccc4cc(Br)c(N)nc4c3)[C@H]2O1.
What is the InChIKey of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine?
The InChIKey is ZXOYJCYNQFLTPX-NXHWOCBTSA-N. The full InChI is InChI=1S/C26H28BrClN6O2/c1-25(2)35-19-18(34-9-7-15-21(29)32-24(28)33-23(15)34)12-26(3,20(19)36-25)8-6-13-4-5-14-11-16(27)22(30)31-17(14)10-13/h4-5,7,9-11,18-20H,6,8,12H2,1-3H3,(H2,30,31)(H2,29,32,33)/t18-,19+,20+,26+/m1/s1.
What are the key properties of 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine?
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine has a molecular weight of 571.91 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine is sourced from PubChem (CID 155623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).