2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide

C21H27FN8 — CID 177358789

IUPAC2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide
SMILESCC(C)c1cnn2c(/N=C(\N)c3ccccc3N)c(F)c(NC3CCNCC3)nc12
InChIInChI=1S/C21H27FN8/c1-12(2)15-11-26-30-20(15)29-19(27-13-7-9-25-10-8-13)17(22)21(30)28-18(24)14-5-3-4-6-16(14)23/h3-6,11-13,25H,7-10,23H2,1-2H3,(H2,24,28)(H,27,29)
InChIKeyWLEWGWQLDABFKN-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.77
Rot. Bonds5

About 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide

2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide (PubChem CID 177358789) has the molecular formula C21H27FN8 and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide
PubChem CID177358789
Molecular FormulaC21H27FN8
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide
SMILESCC(C)c1cnn2c(/N=C(\N)c3ccccc3N)c(F)c(NC3CCNCC3)nc12
InChIInChI=1S/C21H27FN8/c1-12(2)15-11-26-30-20(15)29-19(27-13-7-9-25-10-8-13)17(22)21(30)28-18(24)14-5-3-4-6-16(14)23/h3-6,11-13,25H,7-10,23H2,1-2H3,(H2,24,28)(H,27,29)
InChIKeyWLEWGWQLDABFKN-UHFFFAOYSA-N
XLogP2.77
TPSA118.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-5-piperidin-4-yloxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2-benzothiazol-3-amine
CID 177358717
N-(2-propan-2-ylphenyl)piperidin-4-amine
CID 61016047
N-cyclopropyl-4,8-di(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-amine
CID 156513284
2-N-(oxan-4-yl)-4-N-(piperidin-4-ylmethyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 122517837
piperidin-4-yl 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163568736
5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177358773
5-N-[(3R)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177358748
4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate
CID 176961352
6-(2-fluorophenoxy)-8-methyl-N-piperidin-4-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141056950
N-piperidin-4-yl-4-propan-2-ylpyrimidin-2-amine
CID 58990485
5-(2-fluorophenyl)-2-N-piperidin-4-yl-1,3-thiazole-2,4-diamine
CID 174514403
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide (CID 177358789) is 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide is CC(C)c1cnn2c(/N=C(\N)c3ccccc3N)c(F)c(NC3CCNCC3)nc12.
What is the InChIKey of 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide?
The InChIKey is WLEWGWQLDABFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8/c1-12(2)15-11-26-30-20(15)29-19(27-13-7-9-25-10-8-13)17(22)21(30)28-18(24)14-5-3-4-6-16(14)23/h3-6,11-13,25H,7-10,23H2,1-2H3,(H2,24,28)(H,27,29).
What are the key properties of 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide?
2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide has a molecular weight of 410.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide is sourced from PubChem (CID 177358789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).