ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H35N5O2 — CID 145263698

IUPACethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.CC(C)(O)O.Nc1ncnc2c1ccn2C1CCC(/C=C/c2ccc3cccnc3c2)C1
InChIInChI=1S/C22H21N5.C3H8O2.C2H6/c23-21-19-9-11-27(22(19)26-14-25-21)18-8-6-15(12-18)3-4-16-5-7-17-2-1-10-24-20(17)13-16;1-3(2,4)5;1-2/h1-5,7,9-11,13-15,18H,6,8,12H2,(H2,23,25,26);4-5H,1-2H3;1-2H3/b4-3+;;
InChIKeyOZRPGJZIJDZDII-CZEFNJPISA-N
MW461.61 g/mol
LogP5.35
Rot. Bonds3

About ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 145263698) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID145263698
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Nameethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC.CC(C)(O)O.Nc1ncnc2c1ccn2C1CCC(/C=C/c2ccc3cccnc3c2)C1
InChIInChI=1S/C22H21N5.C3H8O2.C2H6/c23-21-19-9-11-27(22(19)26-14-25-21)18-8-6-15(12-18)3-4-16-5-7-17-2-1-10-24-20(17)13-16;1-3(2,4)5;1-2/h1-5,7,9-11,13-15,18H,6,8,12H2,(H2,23,25,26);4-5H,1-2H3;1-2H3/b4-3+;;
InChIKeyOZRPGJZIJDZDII-CZEFNJPISA-N
XLogP5.35
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[(2R,5S)-5-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 145263672
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317
7-[(E)-2-[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethenyl]quinoline
CID 126637443
7-[3-(3-methylphenyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167461204
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
7-[(3aS,4R,6R,6aR)-6-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637654
7-[(3aS,4R,6R,6aR)-2,2,4-trimethyl-4-(quinolin-7-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 146346418
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
CID 145263806
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
N-[7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]imidazo[1,2-a]pyridin-2-yl]acetamide;propane-2,2-diol
CID 142318310

Frequently Asked Questions

What is the IUPAC name of ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 145263698) is ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC.CC(C)(O)O.Nc1ncnc2c1ccn2C1CCC(/C=C/c2ccc3cccnc3c2)C1.
What is the InChIKey of ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OZRPGJZIJDZDII-CZEFNJPISA-N. The full InChI is InChI=1S/C22H21N5.C3H8O2.C2H6/c23-21-19-9-11-27(22(19)26-14-25-21)18-8-6-15(12-18)3-4-16-5-7-17-2-1-10-24-20(17)13-16;1-3(2,4)5;1-2/h1-5,7,9-11,13-15,18H,6,8,12H2,(H2,23,25,26);4-5H,1-2H3;1-2H3/b4-3+;;.
What are the key properties of ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 461.61 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 145263698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).