acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

C33H41FN6O5 — CID 86589013

IUPACacetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33FN6O.2C2H4O2/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23;2*1-2(3)4/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33);2*1H3,(H,3,4)
InChIKeyUXZMISUIGPEFHW-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.52
Rot. Bonds5

About acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86589013) has the molecular formula C33H41FN6O5 and a molecular weight of 620.73 g/mol. Its IUPAC name is acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameacetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86589013
Molecular FormulaC33H41FN6O5
Molecular Weight620.73 g/mol
Exact Mass620.31
IUPAC Nameacetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33FN6O.2C2H4O2/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23;2*1-2(3)4/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33);2*1H3,(H,3,4)
InChIKeyUXZMISUIGPEFHW-UHFFFAOYSA-N
XLogP5.52
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755
5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile
CID 21302950
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
CID 160520379
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 11981347
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2,6-difluorobenzenesulfonamide
CID 10191717

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 86589013) is acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UXZMISUIGPEFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O.2C2H4O2/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23;2*1-2(3)4/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33);2*1H3,(H,3,4).
What are the key properties of acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 620.73 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86589013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).