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

C29H33N7O — CID 6539955

IUPAC[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33N7O/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-29-25(28(30)31-19-32-29)26(33-36)20-7-9-22(10-8-20)27(37)21-5-3-2-4-6-21/h2-10,19,23-24H,11-18H2,1H3,(H2,30,31,32)
InChIKeyDDJRBTANSYPPCR-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.04
Rot. Bonds5

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

[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone (PubChem CID 6539955) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
PubChem CID6539955
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33N7O/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-29-25(28(30)31-19-32-29)26(33-36)20-7-9-22(10-8-20)27(37)21-5-3-2-4-6-21/h2-10,19,23-24H,11-18H2,1H3,(H2,30,31,32)
InChIKeyDDJRBTANSYPPCR-UHFFFAOYSA-N
XLogP4.04
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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;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
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
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
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
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
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
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
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone (CID 6539955) is [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone is CN1CCN(C2CCC(n3nc(-c4ccc(C(=O)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone?
The InChIKey is DDJRBTANSYPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-29-25(28(30)31-19-32-29)26(33-36)20-7-9-22(10-8-20)27(37)21-5-3-2-4-6-21/h2-10,19,23-24H,11-18H2,1H3,(H2,30,31,32).
What are the key properties of [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone?
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone has a molecular weight of 495.63 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 6539955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).