N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide

C27H31N7O2 — CID 122432700

IUPACN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31N7O2/c1-33(2)16-23(35)31-19-10-12-20(13-11-19)34-27-24(26(28)29-17-30-27)25(32-34)18-8-14-22(15-9-18)36-21-6-4-3-5-7-21/h3-9,14-15,17,19-20H,10-13,16H2,1-2H3,(H,31,35)(H2,28,29,30)
InChIKeyXRQOHJAXNKKVKL-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.03
Rot. Bonds7

About N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide

N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide (PubChem CID 122432700) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
PubChem CID122432700
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31N7O2/c1-33(2)16-23(35)31-19-10-12-20(13-11-19)34-27-24(26(28)29-17-30-27)25(32-34)18-8-14-22(15-9-18)36-21-6-4-3-5-7-21/h3-9,14-15,17,19-20H,10-13,16H2,1-2H3,(H,31,35)(H2,28,29,30)
InChIKeyXRQOHJAXNKKVKL-UHFFFAOYSA-N
XLogP4.03
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide
CID 145124670
1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146508340
2,4-bis[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 152692680
(Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide
CID 123431413
(E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide
CID 59161455
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclopropylamino)but-2-en-1-one
CID 71208832
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
(Z)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
CID 123554387

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide (CID 122432700) is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide?
The InChIKey is XRQOHJAXNKKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-33(2)16-23(35)31-19-10-12-20(13-11-19)34-27-24(26(28)29-17-30-27)25(32-34)18-8-14-22(15-9-18)36-21-6-4-3-5-7-21/h3-9,14-15,17,19-20H,10-13,16H2,1-2H3,(H,31,35)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide?
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide has a molecular weight of 485.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 122432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).