(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

C21H20F3N7O2 — CID 146203367

IUPAC(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
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C21H20F3N7O2/c1-10-18-19(31-9-13(32)4-16(31)20(33)28-18)29-21(27-10)25-5-12-6-26-30(8-12)7-11-2-14(22)17(24)15(23)3-11/h2-3,6,8,13,16,32H,4-5,7,9H2,1H3,(H,28,33)(H,25,27,29)/t13-,16+/m1/s1
InChIKeyBZQNPQIFKOQFFU-CJNGLKHVSA-N
MW459.43 g/mol
LogP1.95
Rot. Bonds5

About (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

(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 (PubChem CID 146203367) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146203367
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name(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
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21
InChIInChI=1S/C21H20F3N7O2/c1-10-18-19(31-9-13(32)4-16(31)20(33)28-18)29-21(27-10)25-5-12-6-26-30(8-12)7-11-2-14(22)17(24)15(23)3-11/h2-3,6,8,13,16,32H,4-5,7,9H2,1H3,(H,28,33)(H,25,27,29)/t13-,16+/m1/s1
InChIKeyBZQNPQIFKOQFFU-CJNGLKHVSA-N
XLogP1.95
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
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-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645278
(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)-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
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153444538
2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202771
(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158019168
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-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)nc2c1NC(=O)[C@@H]1C[C@@H](O)CN21.
What is the InChIKey of (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?
The InChIKey is BZQNPQIFKOQFFU-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-10-18-19(31-9-13(32)4-16(31)20(33)28-18)29-21(27-10)25-5-12-6-26-30(8-12)7-11-2-14(22)17(24)15(23)3-11/h2-3,6,8,13,16,32H,4-5,7,9H2,1H3,(H,28,33)(H,25,27,29)/t13-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146203367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).