[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate

C32H40N6O4 — CID 166974028

IUPAC[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)[C@@H](C)[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C32H40N6O4/c1-17(2)30(39)41-26-25(38-14-12-22-28(34)35-16-36-29(22)38)19(5)32(6,27(26)42-31(40)18(3)4)13-11-20-7-9-23-21(15-20)8-10-24(33)37-23/h7-10,12,14-19,25-27H,11,13H2,1-6H3,(H2,33,37)(H2,34,35,36)/t19-,25-,26+,27+,32+/m1/s1
InChIKeyVQTCWKJVOWXAMU-RUSOTZJHSA-N
MW572.71 g/mol
LogP5.11
Rot. Bonds8

About [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate

[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate (PubChem CID 166974028) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
PubChem CID166974028
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)[C@@H](C)[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C32H40N6O4/c1-17(2)30(39)41-26-25(38-14-12-22-28(34)35-16-36-29(22)38)19(5)32(6,27(26)42-31(40)18(3)4)13-11-20-7-9-23-21(15-20)8-10-24(33)37-23/h7-10,12,14-19,25-27H,11,13H2,1-6H3,(H2,33,37)(H2,34,35,36)/t19-,25-,26+,27+,32+/m1/s1
InChIKeyVQTCWKJVOWXAMU-RUSOTZJHSA-N
XLogP5.11
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate (CID 166974028) is [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)[C@@H](C)[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The InChIKey is VQTCWKJVOWXAMU-RUSOTZJHSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-17(2)30(39)41-26-25(38-14-12-22-28(34)35-16-36-29(22)38)19(5)32(6,27(26)42-31(40)18(3)4)13-11-20-7-9-23-21(15-20)8-10-24(33)37-23/h7-10,12,14-19,25-27H,11,13H2,1-6H3,(H2,33,37)(H2,34,35,36)/t19-,25-,26+,27+,32+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
[(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate has a molecular weight of 572.71 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3,4-dimethyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 166974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).