acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide

C34H44N8O5 — CID 86586251

IUPACacetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
SMILESCC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C30H36N8O.2C2H4O2/c1-36-15-17-37(18-16-36)24-11-13-25(14-12-24)38-30-27(29(31)32-20-33-30)28(35-38)22-7-9-23(10-8-22)34-26(39)19-21-5-3-2-4-6-21;2*1-2(3)4/h2-10,20,24-25H,11-19H2,1H3,(H,34,39)(H2,31,32,33);2*1H3,(H,3,4)
InChIKeyACUHVWSTQHGGDV-UHFFFAOYSA-N
MW644.78 g/mol
LogP4.17
Rot. Bonds6

About acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide

acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide (PubChem CID 86586251) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound Nameacetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
PubChem CID86586251
Molecular FormulaC34H44N8O5
Molecular Weight644.78 g/mol
Exact Mass644.34
IUPAC Nameacetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
SMILESCC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C30H36N8O.2C2H4O2/c1-36-15-17-37(18-16-36)24-11-13-25(14-12-24)38-30-27(29(31)32-20-33-30)28(35-38)22-7-9-23(10-8-22)34-26(39)19-21-5-3-2-4-6-21;2*1-2(3)4/h2-10,20,24-25H,11-19H2,1H3,(H,34,39)(H2,31,32,33);2*1H3,(H,3,4)
InChIKeyACUHVWSTQHGGDV-UHFFFAOYSA-N
XLogP4.17
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.78
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817185
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
CID 20817134
acetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69206521
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)
CID 159201764
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
CID 59981344
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347321

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide?
The IUPAC name of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide (CID 86586251) is acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide is CC(=O)O.CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(NC(=O)Cc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide?
The InChIKey is ACUHVWSTQHGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O.2C2H4O2/c1-36-15-17-37(18-16-36)24-11-13-25(14-12-24)38-30-27(29(31)32-20-33-30)28(35-38)22-7-9-23(10-8-22)34-26(39)19-21-5-3-2-4-6-21;2*1-2(3)4/h2-10,20,24-25H,11-19H2,1H3,(H,34,39)(H2,31,32,33);2*1H3,(H,3,4).
What are the key properties of acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide?
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide has a molecular weight of 644.78 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 86586251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).