8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane

C35H42N6O5 — CID 172621453

IUPAC8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane
SMILESCC.CC.CC(=O)c1cc2cnc(Nc3cncc(-c4cc(O)cc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1
InChIInChI=1S/C31H30N6O5.2C2H6/c1-18(38)26-11-20-16-33-31(35-30(20)37(26)22-4-2-3-5-22)34-21-10-19(15-32-17-21)24-12-23(39)13-25-27(40)14-28(42-29(24)25)36-6-8-41-9-7-36;2*1-2/h10-17,22,39H,2-9H2,1H3,(H,33,34,35);2*1-2H3
InChIKeyHCSDSEXYQDIJSD-UHFFFAOYSA-N
MW626.76 g/mol
LogP7.26
Rot. Bonds6

About 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane

8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane (PubChem CID 172621453) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane.

Molecular Properties

Compound Name8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane
PubChem CID172621453
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane
SMILESCC.CC.CC(=O)c1cc2cnc(Nc3cncc(-c4cc(O)cc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1
InChIInChI=1S/C31H30N6O5.2C2H6/c1-18(38)26-11-20-16-33-31(35-30(20)37(26)22-4-2-3-5-22)34-21-10-19(15-32-17-21)24-12-23(39)13-25-27(40)14-28(42-29(24)25)36-6-8-41-9-7-36;2*1-2/h10-17,22,39H,2-9H2,1H3,(H,33,34,35);2*1-2H3
InChIKeyHCSDSEXYQDIJSD-UHFFFAOYSA-N
XLogP7.26
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane with MolForge

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Related Compounds

7-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-morpholin-4-ylpyrano[3,2-b]pyridin-4-one;propane
CID 172621538
7-cyclopentyl-2-[3-methoxy-5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 153289434
7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane
CID 172621464
tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate
CID 151417553
7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 135275912
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
bis(3-amino-5-morpholin-4-ylthieno[3,2-b]pyran-7-one);2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide;3-isocyanato-5-morpholin-4-ylthieno[3,2-b]pyran-7-one;5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-carboxylic acid;hydrate
CID 159583570
acetaldehyde;7-[(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methyl-2-morpholin-4-ylchromen-4-one;ethane;2-methylbutane
CID 172621359
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
8-(4-acetylphenyl)-2-morpholin-4-ylchromen-4-one
CID 11710022
1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
CID 24803590

Frequently Asked Questions

What is the IUPAC name of 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane?
The IUPAC name of 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane (CID 172621453) is 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane.
What is the SMILES notation for 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane?
The canonical SMILES for 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane is CC.CC.CC(=O)c1cc2cnc(Nc3cncc(-c4cc(O)cc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1.
What is the InChIKey of 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane?
The InChIKey is HCSDSEXYQDIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5.2C2H6/c1-18(38)26-11-20-16-33-31(35-30(20)37(26)22-4-2-3-5-22)34-21-10-19(15-32-17-21)24-12-23(39)13-25-27(40)14-28(42-29(24)25)36-6-8-41-9-7-36;2*1-2/h10-17,22,39H,2-9H2,1H3,(H,33,34,35);2*1-2H3.
What are the key properties of 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane?
8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane has a molecular weight of 626.76 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-6-hydroxy-2-morpholin-4-ylchromen-4-one;ethane is sourced from PubChem (CID 172621453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).