acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C24H33N7O2 — CID 162318855

IUPACacetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccccc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C22H29N7.C2H4O2/c1-27-11-13-28(14-12-27)17-7-9-18(10-8-17)29-22-19(21(23)24-15-25-22)20(26-29)16-5-3-2-4-6-16;1-2(3)4/h2-6,15,17-18H,7-14H2,1H3,(H2,23,24,25);1H3,(H,3,4)
InChIKeyMWBGSXIZLWOLKH-UHFFFAOYSA-N
MW451.58 g/mol
LogP2.90
Rot. Bonds3

About acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162318855) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameacetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162318855
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Nameacetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccccc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C22H29N7.C2H4O2/c1-27-11-13-28(14-12-27)17-7-9-18(10-8-17)29-22-19(21(23)24-15-25-22)20(26-29)16-5-3-2-4-6-16;1-2(3)4/h2-6,15,17-18H,7-14H2,1H3,(H2,23,24,25);1H3,(H,3,4)
InChIKeyMWBGSXIZLWOLKH-UHFFFAOYSA-N
XLogP2.90
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
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
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
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
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-ethylurea
CID 59981344
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
CID 20817134
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-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86586291
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
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
ethane;3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156857327

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 162318855) is acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccccc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MWBGSXIZLWOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7.C2H4O2/c1-27-11-13-28(14-12-27)17-7-9-18(10-8-17)29-22-19(21(23)24-15-25-22)20(26-29)16-5-3-2-4-6-16;1-2(3)4/h2-6,15,17-18H,7-14H2,1H3,(H2,23,24,25);1H3,(H,3,4).
What are the key properties of acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 451.58 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162318855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).