[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol

C22H21FN6O — CID 118240310

IUPAC[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol
SMILESOCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCNC2
InChIInChI=1S/C22H21FN6O/c23-16-5-1-3-14(9-16)10-25-21-17-7-8-24-12-19(17)27-22(28-21)29-20-6-2-4-15(13-30)18(20)11-26-29/h1-6,9,11,24,30H,7-8,10,12-13H2,(H,25,27,28)
InChIKeyISIVPSVVQMMWNQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.70
Rot. Bonds5

About [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol

[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol (PubChem CID 118240310) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol
PubChem CID118240310
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol
SMILESOCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCNC2
InChIInChI=1S/C22H21FN6O/c23-16-5-1-3-14(9-16)10-25-21-17-7-8-24-12-19(17)27-22(28-21)29-20-6-2-4-15(13-30)18(20)11-26-29/h1-6,9,11,24,30H,7-8,10,12-13H2,(H,25,27,28)
InChIKeyISIVPSVVQMMWNQ-UHFFFAOYSA-N
XLogP2.70
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide
CID 122685381
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205676
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
CID 118239963
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)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 122685178
2-fluoro-N-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 118240606
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 118240673
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685405
2-[4-(aminomethyl)indazol-1-yl]-5-[(3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-amine
CID 142797831

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol?
The IUPAC name of [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol (CID 118240310) is [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol.
What is the SMILES notation for [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol?
The canonical SMILES for [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol is OCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCNC2.
What is the InChIKey of [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol?
The InChIKey is ISIVPSVVQMMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-16-5-1-3-14(9-16)10-25-21-17-7-8-24-12-19(17)27-22(28-21)29-20-6-2-4-15(13-30)18(20)11-26-29/h1-6,9,11,24,30H,7-8,10,12-13H2,(H,25,27,28).
What are the key properties of [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol?
[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol has a molecular weight of 404.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol is sourced from PubChem (CID 118240310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).