(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H25F3N8O3 — CID 162613631

IUPAC(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCC(=CN)/C=N/Cc2ccc(OC(F)(F)F)nc2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
InChIInChI=1S/C21H25F3N8O3/c1-11-16-18(32(3)17(12(2)33)19(34)30-16)31-20(29-11)28-10-14(6-25)8-26-7-13-4-5-15(27-9-13)35-21(22,23)24/h4-6,8-9,12,17,33H,7,10,25H2,1-3H3,(H,30,34)(H,28,29,31)/b14-6?,26-8+/t12-,17+/m1/s1
InChIKeyBATULUOBPZTHNV-QPRNZMEHSA-N
MW494.48 g/mol
LogP1.74
Rot. Bonds8

About (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 162613631) has the molecular formula C21H25F3N8O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID162613631
Molecular FormulaC21H25F3N8O3
Molecular Weight494.48 g/mol
Exact Mass494.20
IUPAC Name(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCC(=CN)/C=N/Cc2ccc(OC(F)(F)F)nc2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
InChIInChI=1S/C21H25F3N8O3/c1-11-16-18(32(3)17(12(2)33)19(34)30-16)31-20(29-11)28-10-14(6-25)8-26-7-13-4-5-15(27-9-13)35-21(22,23)24/h4-6,8-9,12,17,33H,7,10,25H2,1-3H3,(H,30,34)(H,28,29,31)/b14-6?,26-8+/t12-,17+/m1/s1
InChIKeyBATULUOBPZTHNV-QPRNZMEHSA-N
XLogP1.74
TPSA150.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane
CID 153355459
4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202521
methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 167681613
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194899
6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
CID 170529359
(7S)-4,8-dimethyl-7-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194285
(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
(7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202472
(7S)-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146202678
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444648

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 162613631) is (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCC(=CN)/C=N/Cc2ccc(OC(F)(F)F)nc2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C.
What is the InChIKey of (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is BATULUOBPZTHNV-QPRNZMEHSA-N. The full InChI is InChI=1S/C21H25F3N8O3/c1-11-16-18(32(3)17(12(2)33)19(34)30-16)31-20(29-11)28-10-14(6-25)8-26-7-13-4-5-15(27-9-13)35-21(22,23)24/h4-6,8-9,12,17,33H,7,10,25H2,1-3H3,(H,30,34)(H,28,29,31)/b14-6?,26-8+/t12-,17+/m1/s1.
What are the key properties of (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 494.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 162613631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).