2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C59H71N21O3 — CID 157138281

IUPAC2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)N[C@@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CC(C)(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC3(CCNC3)C2)nn1
InChIInChI=1S/2C20H25N7O.C19H21N7O/c2*1-20(2,3)24-15-6-7-27(12-15)19-21-11-17(25-26-19)16-5-4-13(8-18(16)28)14-9-22-23-10-14;27-17-7-13(14-8-22-23-9-14)1-2-15(17)16-10-21-18(25-24-16)26-6-4-19(12-26)3-5-20-11-19/h2*4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);1-2,7-10,20,27H,3-6,11-12H2,(H,22,23)/t2*15-;/m10./s1
InChIKeyAJWRBMIHZIWZIO-UIPGKBEOSA-N
MW1122.36 g/mol
LogP7.03
Rot. Bonds11

About 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 157138281) has the molecular formula C59H71N21O3 and a molecular weight of 1122.36 g/mol. Its IUPAC name is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID157138281
Molecular FormulaC59H71N21O3
Molecular Weight1122.36 g/mol
Exact Mass1121.60
IUPAC Name2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)N[C@@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CC(C)(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC3(CCNC3)C2)nn1
InChIInChI=1S/2C20H25N7O.C19H21N7O/c2*1-20(2,3)24-15-6-7-27(12-15)19-21-11-17(25-26-19)16-5-4-13(8-18(16)28)14-9-22-23-10-14;27-17-7-13(14-8-22-23-9-14)1-2-15(17)16-10-21-18(25-24-16)26-6-4-19(12-26)3-5-20-11-19/h2*4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);1-2,7-10,20,27H,3-6,11-12H2,(H,22,23)/t2*15-;/m10./s1
InChIKeyAJWRBMIHZIWZIO-UIPGKBEOSA-N
XLogP7.03
TPSA308.55 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.36
LogP ≤ 57.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile
CID 151541111
2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 139536370
2-[3-[3-[(3-fluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536411
2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536416
2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536463
2-[3-[(3aS,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 139536470
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 139536486
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536489
4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol
CID 139536495
2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536528

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 157138281) is 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)(C)N[C@@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CC(C)(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC3(CCNC3)C2)nn1.
What is the InChIKey of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is AJWRBMIHZIWZIO-UIPGKBEOSA-N. The full InChI is InChI=1S/2C20H25N7O.C19H21N7O/c2*1-20(2,3)24-15-6-7-27(12-15)19-21-11-17(25-26-19)16-5-4-13(8-18(16)28)14-9-22-23-10-14;27-17-7-13(14-8-22-23-9-14)1-2-15(17)16-10-21-18(25-24-16)26-6-4-19(12-26)3-5-20-11-19/h2*4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);1-2,7-10,20,27H,3-6,11-12H2,(H,22,23)/t2*15-;/m10./s1.
What are the key properties of 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 1122.36 g/mol, XLogP of 7.03, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 157138281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).