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

C31H39N9O3 — CID 69206521

IUPACacetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(-c5noc6ccccc56)cc4)c4c(N)ncnc43)CC2)CC1.N
InChIInChI=1S/C29H32N8O.C2H4O2.H3N/c1-35-14-16-36(17-15-35)21-10-12-22(13-11-21)37-29-25(28(30)31-18-32-29)27(33-37)20-8-6-19(7-9-20)26-23-4-2-3-5-24(23)38-34-26;1-2(3)4;/h2-9,18,21-22H,10-17H2,1H3,(H2,30,31,32);1H3,(H,3,4);1H3
InChIKeyXAWSWHPEARUMDX-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.87
Rot. Bonds4

About 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

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 (PubChem CID 69206521) has the molecular formula C31H39N9O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69206521
Molecular FormulaC31H39N9O3
Molecular Weight585.71 g/mol
Exact Mass585.32
IUPAC Nameacetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(-c5noc6ccccc56)cc4)c4c(N)ncnc43)CC2)CC1.N
InChIInChI=1S/C29H32N8O.C2H4O2.H3N/c1-35-14-16-36(17-15-35)21-10-12-22(13-11-21)37-29-25(28(30)31-18-32-29)27(33-37)20-8-6-19(7-9-20)26-23-4-2-3-5-24(23)38-34-26;1-2(3)4;/h2-9,18,21-22H,10-17H2,1H3,(H2,30,31,32);1H3,(H,3,4);1H3
InChIKeyXAWSWHPEARUMDX-UHFFFAOYSA-N
XLogP4.87
TPSA174.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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
[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
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;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 69204709
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
CID 20817134
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
CID 59981344
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
acetic acid;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile
CID 20816981
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
CID 70166315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(-c5noc6ccccc56)cc4)c4c(N)ncnc43)CC2)CC1.N.
What is the InChIKey of 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?
The InChIKey is XAWSWHPEARUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O.C2H4O2.H3N/c1-35-14-16-36(17-15-35)21-10-12-22(13-11-21)37-29-25(28(30)31-18-32-29)27(33-37)20-8-6-19(7-9-20)26-23-4-2-3-5-24(23)38-34-26;1-2(3)4;/h2-9,18,21-22H,10-17H2,1H3,(H2,30,31,32);1H3,(H,3,4);1H3.
What are the key properties of 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?
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 has a molecular weight of 585.71 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69206521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).