(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol

C21H24F3N7O — CID 146202306

IUPAC(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2cnn(CCc3cc(F)c(F)c(F)c3)c2)nc2c1NC(O)[C@H](C)N2C
InChIInChI=1S/C21H24F3N7O/c1-11-18-19(30(3)12(2)20(32)28-18)29-21(27-11)25-8-14-9-26-31(10-14)5-4-13-6-15(22)17(24)16(23)7-13/h6-7,9-10,12,20,28,32H,4-5,8H2,1-3H3,(H,25,27,29)/t12-,20?/m0/s1
InChIKeySMVRNFCWBOHNRD-SVZXGPMESA-N
MW447.47 g/mol
LogP2.82
Rot. Bonds6

About (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol

(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol (PubChem CID 146202306) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
PubChem CID146202306
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2cnn(CCc3cc(F)c(F)c(F)c3)c2)nc2c1NC(O)[C@H](C)N2C
InChIInChI=1S/C21H24F3N7O/c1-11-18-19(30(3)12(2)20(32)28-18)29-21(27-11)25-8-14-9-26-31(10-14)5-4-13-6-15(22)17(24)16(23)7-13/h6-7,9-10,12,20,28,32H,4-5,8H2,1-3H3,(H,25,27,29)/t12-,20?/m0/s1
InChIKeySMVRNFCWBOHNRD-SVZXGPMESA-N
XLogP2.82
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol with MolForge

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Related Compounds

(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
CID 146202646
7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146193931
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
(6aS,8R)-8-hydroxy-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
CID 146203367
(7S)-7-ethyl-2-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203103
(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
CID 166645180
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 162219458
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645278
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol (CID 146202306) is (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol is Cc1nc(NCc2cnn(CCc3cc(F)c(F)c(F)c3)c2)nc2c1NC(O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The InChIKey is SMVRNFCWBOHNRD-SVZXGPMESA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-11-18-19(30(3)12(2)20(32)28-18)29-21(27-11)25-8-14-9-26-31(10-14)5-4-13-6-15(22)17(24)16(23)7-13/h6-7,9-10,12,20,28,32H,4-5,8H2,1-3H3,(H,25,27,29)/t12-,20?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
(7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol has a molecular weight of 447.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[1-[2-(3,4,5-trifluorophenyl)ethyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol is sourced from PubChem (CID 146202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).