N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H19FN6 — CID 98184816

IUPACN-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(-n2ncc3c(NCCC4=CN[C@@H]5C=CC=C[C@@H]45)ncnc32)cc1
InChIInChI=1S/C21H19FN6/c22-15-5-7-16(8-6-15)28-21-18(12-27-28)20(25-13-26-21)23-10-9-14-11-24-19-4-2-1-3-17(14)19/h1-8,11-13,17,19,24H,9-10H2,(H,23,25,26)/t17-,19+/m0/s1
InChIKeyOQLLVXAXRSWYFQ-PKOBYXMFSA-N
MW374.42 g/mol
LogP3.35
Rot. Bonds5

About N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 98184816) has the molecular formula C21H19FN6 and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID98184816
Molecular FormulaC21H19FN6
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC NameN-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(-n2ncc3c(NCCC4=CN[C@@H]5C=CC=C[C@@H]45)ncnc32)cc1
InChIInChI=1S/C21H19FN6/c22-15-5-7-16(8-6-15)28-21-18(12-27-28)20(25-13-26-21)23-10-9-14-11-24-19-4-2-1-3-17(14)19/h1-8,11-13,17,19,24H,9-10H2,(H,23,25,26)/t17-,19+/m0/s1
InChIKeyOQLLVXAXRSWYFQ-PKOBYXMFSA-N
XLogP3.35
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205324
1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 5213859
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205340
N-benzhydryl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 27557651
1-(4-fluorophenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86809015
4-[4-(3-hydroxypropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzoic acid
CID 84818478
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 3569216
N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63022609
1-(4-bromophenyl)-N-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63022262
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
CID 82191658
N'-[1-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 82191539

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 98184816) is N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(-n2ncc3c(NCCC4=CN[C@@H]5C=CC=C[C@@H]45)ncnc32)cc1.
What is the InChIKey of N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OQLLVXAXRSWYFQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H19FN6/c22-15-5-7-16(8-6-15)28-21-18(12-27-28)20(25-13-26-21)23-10-9-14-11-24-19-4-2-1-3-17(14)19/h1-8,11-13,17,19,24H,9-10H2,(H,23,25,26)/t17-,19+/m0/s1.
What are the key properties of N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 374.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-3a,7a-dihydro-1H-indol-3-yl]ethyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 98184816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).