1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide

C21H18FN7O — CID 122685178

IUPAC1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCC2
InChIInChI=1S/C21H18FN7O/c22-13-8-14(19(23)30)15-11-26-29(17(15)9-13)21-27-16-6-7-24-18(16)20(28-21)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,24H,6-7,10H2,(H2,23,30)(H,25,27,28)
InChIKeyHZANMMHIKROSLJ-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide

1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide (PubChem CID 122685178) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
PubChem CID122685178
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCC2
InChIInChI=1S/C21H18FN7O/c22-13-8-14(19(23)30)15-11-26-29(17(15)9-13)21-27-16-6-7-24-18(16)20(28-21)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,24H,6-7,10H2,(H2,23,30)(H,25,27,28)
InChIKeyHZANMMHIKROSLJ-UHFFFAOYSA-N
XLogP2.63
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240334
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 118240673
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685405
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205106
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-5-methoxy-6-methylpyrimidin-2-yl]indazole-4-carboxamide
CID 118141161
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 118239773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide (CID 122685178) is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide is NC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3ccccc3)n1)NCC2.
What is the InChIKey of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide?
The InChIKey is HZANMMHIKROSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c22-13-8-14(19(23)30)15-11-26-29(17(15)9-13)21-27-16-6-7-24-18(16)20(28-21)25-10-12-4-2-1-3-5-12/h1-5,8-9,11,24H,6-7,10H2,(H2,23,30)(H,25,27,28).
What are the key properties of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide?
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide is sourced from PubChem (CID 122685178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).