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

C37H43N9O — CID 20817134

IUPAC1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)NCc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C37H43N9O/c1-44-20-22-45(23-21-44)30-16-18-31(19-17-30)46-36-32(35(38)40-25-41-36)34(43-46)29-14-12-28(13-15-29)33(27-10-6-3-7-11-27)42-37(47)39-24-26-8-4-2-5-9-26/h2-15,25,30-31,33H,16-24H2,1H3,(H2,38,40,41)(H2,39,42,47)
InChIKeyJWSVQFXFAKNTDV-UHFFFAOYSA-N
MW629.81 g/mol
LogP5.40
Rot. Bonds8

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

1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea (PubChem CID 20817134) has the molecular formula C37H43N9O and a molecular weight of 629.81 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-benzylurea.

Molecular Properties

Compound Name1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
PubChem CID20817134
Molecular FormulaC37H43N9O
Molecular Weight629.81 g/mol
Exact Mass629.36
IUPAC Name1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)NCc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C37H43N9O/c1-44-20-22-45(23-21-44)30-16-18-31(19-17-30)46-36-32(35(38)40-25-41-36)34(43-46)29-14-12-28(13-15-29)33(27-10-6-3-7-11-27)42-37(47)39-24-26-8-4-2-5-9-26/h2-15,25,30-31,33H,16-24H2,1H3,(H2,38,40,41)(H2,39,42,47)
InChIKeyJWSVQFXFAKNTDV-UHFFFAOYSA-N
XLogP5.40
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 55.40
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-benzylurea 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
CID 59981344
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
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
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
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
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;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817185
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
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956

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-benzylurea?
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-benzylurea (CID 20817134) is 1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea.
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-benzylurea?
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-benzylurea is CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)NCc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)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-benzylurea?
The InChIKey is JWSVQFXFAKNTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O/c1-44-20-22-45(23-21-44)30-16-18-31(19-17-30)46-36-32(35(38)40-25-41-36)34(43-46)29-14-12-28(13-15-29)33(27-10-6-3-7-11-27)42-37(47)39-24-26-8-4-2-5-9-26/h2-15,25,30-31,33H,16-24H2,1H3,(H2,38,40,41)(H2,39,42,47).
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-benzylurea?
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea has a molecular weight of 629.81 g/mol, XLogP of 5.40, 8 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-benzylurea is sourced from PubChem (CID 20817134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).