1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea

C32H41N9O — CID 59981344

IUPAC1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
SMILESCCNC(=O)NC(c1ccccc1)c1ccc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C32H41N9O/c1-3-34-32(42)37-28(22-7-5-4-6-8-22)23-9-11-24(12-10-23)29-27-30(33)35-21-36-31(27)41(38-29)26-15-13-25(14-16-26)40-19-17-39(2)18-20-40/h4-12,21,25-26,28H,3,13-20H2,1-2H3,(H2,33,35,36)(H2,34,37,42)
InChIKeyPLTUIURKBYMUQQ-UHFFFAOYSA-N
MW567.74 g/mol
LogP4.22
Rot. Bonds7

About 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea

1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea (PubChem CID 59981344) has the molecular formula C32H41N9O and a molecular weight of 567.74 g/mol. Its IUPAC name is 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
PubChem CID59981344
Molecular FormulaC32H41N9O
Molecular Weight567.74 g/mol
Exact Mass567.34
IUPAC Name1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
SMILESCCNC(=O)NC(c1ccccc1)c1ccc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C32H41N9O/c1-3-34-32(42)37-28(22-7-5-4-6-8-22)23-9-11-24(12-10-23)29-27-30(33)35-21-36-31(27)41(38-29)26-15-13-25(14-16-26)40-19-17-39(2)18-20-40/h4-12,21,25-26,28H,3,13-20H2,1-2H3,(H2,33,35,36)(H2,34,37,42)
InChIKeyPLTUIURKBYMUQQ-UHFFFAOYSA-N
XLogP4.22
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.74
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea with MolForge

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Related Compounds

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-benzylurea
CID 20817134
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;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;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
tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159386568
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
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-(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]phenyl]-4-ethyl-1,3-thiazol-2-amine
CID 20817091

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea?
The IUPAC name of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea (CID 59981344) is 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea.
What is the SMILES notation for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea?
The canonical SMILES for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea is CCNC(=O)NC(c1ccccc1)c1ccc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea?
The InChIKey is PLTUIURKBYMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O/c1-3-34-32(42)37-28(22-7-5-4-6-8-22)23-9-11-24(12-10-23)29-27-30(33)35-21-36-31(27)41(38-29)26-15-13-25(14-16-26)40-19-17-39(2)18-20-40/h4-12,21,25-26,28H,3,13-20H2,1-2H3,(H2,33,35,36)(H2,34,37,42).
What are the key properties of 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea?
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea has a molecular weight of 567.74 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea is sourced from PubChem (CID 59981344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).