7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane

C38H48N6O3 — CID 172621464

IUPAC7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane
SMILESCC.CC(=O)c1cc2cnc(Nc3ccc(-c4ccc5c(=O)cc(N6CCNCC6)oc5c4)cc3)nc2n1C1CCCC1.CCCC
InChIInChI=1S/C32H32N6O3.C4H10.C2H6/c1-20(39)27-16-23-19-34-32(36-31(23)38(27)25-4-2-3-5-25)35-24-9-6-21(7-10-24)22-8-11-26-28(40)18-30(41-29(26)17-22)37-14-12-33-13-15-37;1-3-4-2;1-2/h6-11,16-19,25,33H,2-5,12-15H2,1H3,(H,34,35,36);3-4H2,1-2H3;1-2H3
InChIKeyQBPOBLIMUAMJDH-UHFFFAOYSA-N
MW636.84 g/mol
LogP8.51
Rot. Bonds7

About 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane

7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane (PubChem CID 172621464) has the molecular formula C38H48N6O3 and a molecular weight of 636.84 g/mol. Its IUPAC name is 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane.

Molecular Properties

Compound Name7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane
PubChem CID172621464
Molecular FormulaC38H48N6O3
Molecular Weight636.84 g/mol
Exact Mass636.38
IUPAC Name7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane
SMILESCC.CC(=O)c1cc2cnc(Nc3ccc(-c4ccc5c(=O)cc(N6CCNCC6)oc5c4)cc3)nc2n1C1CCCC1.CCCC
InChIInChI=1S/C32H32N6O3.C4H10.C2H6/c1-20(39)27-16-23-19-34-32(36-31(23)38(27)25-4-2-3-5-25)35-24-9-6-21(7-10-24)22-8-11-26-28(40)18-30(41-29(26)17-22)37-14-12-33-13-15-37;1-3-4-2;1-2/h6-11,16-19,25,33H,2-5,12-15H2,1H3,(H,34,35,36);3-4H2,1-2H3;1-2H3
InChIKeyQBPOBLIMUAMJDH-UHFFFAOYSA-N
XLogP8.51
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;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
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
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
CID 163734758
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
8-cyclopentyl-7-oxo-2-[(1-oxo-3-piperazin-1-yl-2H-isoquinolin-6-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458784
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-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 163216288
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955
N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58015796

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane?
The IUPAC name of 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane (CID 172621464) is 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane.
What is the SMILES notation for 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane?
The canonical SMILES for 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane is CC.CC(=O)c1cc2cnc(Nc3ccc(-c4ccc5c(=O)cc(N6CCNCC6)oc5c4)cc3)nc2n1C1CCCC1.CCCC.
What is the InChIKey of 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane?
The InChIKey is QBPOBLIMUAMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3.C4H10.C2H6/c1-20(39)27-16-23-19-34-32(36-31(23)38(27)25-4-2-3-5-25)35-24-9-6-21(7-10-24)22-8-11-26-28(40)18-30(41-29(26)17-22)37-14-12-33-13-15-37;1-3-4-2;1-2/h6-11,16-19,25,33H,2-5,12-15H2,1H3,(H,34,35,36);3-4H2,1-2H3;1-2H3.
What are the key properties of 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane?
7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane has a molecular weight of 636.84 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(6-acetyl-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-2-piperazin-1-ylchromen-4-one;butane;ethane is sourced from PubChem (CID 172621464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).