N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine

C22H21F2N9 — CID 176894370

IUPACN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine
SMILESFc1cc2c(cc1F)CC(Nc1nccc(-c3ncc(N4CCC(n5cncn5)C4)[nH]3)n1)C2
InChIInChI=1S/C22H21F2N9/c23-17-7-13-5-15(6-14(13)8-18(17)24)29-22-26-3-1-19(30-22)21-27-9-20(31-21)32-4-2-16(10-32)33-12-25-11-28-33/h1,3,7-9,11-12,15-16H,2,4-6,10H2,(H,27,31)(H,26,29,30)
InChIKeyPDJABHRHBADKIA-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.77
Rot. Bonds5

About N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine

N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine (PubChem CID 176894370) has the molecular formula C22H21F2N9 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine
PubChem CID176894370
Molecular FormulaC22H21F2N9
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC NameN-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine
SMILESFc1cc2c(cc1F)CC(Nc1nccc(-c3ncc(N4CCC(n5cncn5)C4)[nH]3)n1)C2
InChIInChI=1S/C22H21F2N9/c23-17-7-13-5-15(6-14(13)8-18(17)24)29-22-26-3-1-19(30-22)21-27-9-20(31-21)32-4-2-16(10-32)33-12-25-11-28-33/h1,3,7-9,11-12,15-16H,2,4-6,10H2,(H,27,31)(H,26,29,30)
InChIKeyPDJABHRHBADKIA-UHFFFAOYSA-N
XLogP2.77
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine
CID 176894456
N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 169273864
N-(3,4-difluorophenyl)-6-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-3-sulfonamide
CID 133355188
2-[1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1H-imidazol-2-yl]piperidin-4-yl]acetic acid
CID 170695471
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 54580034
N-(5,6-dibromo-2,3-dihydro-1H-inden-2-yl)-4-methylpyrimidin-2-amine
CID 175982623
N-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-oxazol-5-yl)pyrimidin-2-amine
CID 175982609
methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate
CID 169273943
1-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 134707232
1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 66591307
4-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-bicyclo[4.2.0]octanyl)pyrimidin-2-amine
CID 90160188
[2-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]methanol
CID 154741364

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine (CID 176894370) is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine is Fc1cc2c(cc1F)CC(Nc1nccc(-c3ncc(N4CCC(n5cncn5)C4)[nH]3)n1)C2.
What is the InChIKey of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine?
The InChIKey is PDJABHRHBADKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N9/c23-17-7-13-5-15(6-14(13)8-18(17)24)29-22-26-3-1-19(30-22)21-27-9-20(31-21)32-4-2-16(10-32)33-12-25-11-28-33/h1,3,7-9,11-12,15-16H,2,4-6,10H2,(H,27,31)(H,26,29,30).
What are the key properties of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine?
N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine has a molecular weight of 449.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-4-[5-[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-1H-imidazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 176894370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).