(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

C23H26F3N7O — CID 147595273

IUPAC(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H26F3N7O/c1-14-20-21(32(3)15(2)22(34)31-20)30-19(29-14)9-7-17-12-28-33(13-17)10-4-5-16-6-8-18(27-11-16)23(24,25)26/h6,8,11-13,15H,4-5,7,9-10H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyFZBDIKDTIRXMLF-HNNXBMFYSA-N
MW473.50 g/mol
LogP3.59
Rot. Bonds7

About (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (PubChem CID 147595273) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
PubChem CID147595273
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H26F3N7O/c1-14-20-21(32(3)15(2)22(34)31-20)30-19(29-14)9-7-17-12-28-33(13-17)10-4-5-16-6-8-18(27-11-16)23(24,25)26/h6,8,11-13,15H,4-5,7,9-10H2,1-3H3,(H,31,34)/t15-/m0/s1
InChIKeyFZBDIKDTIRXMLF-HNNXBMFYSA-N
XLogP3.59
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 162163313
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 161082620
7-[(1S)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 167569818
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(7S)-4,8-dimethyl-7-propan-2-yl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 159698862
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
[2-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-(4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl)amino]ethyl]carbamic acid
CID 146194348
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
(7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203263
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[2-[1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one;sulfane
CID 167689808

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one (CID 147595273) is (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is Cc1nc(CCc2cnn(CCCc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
The InChIKey is FZBDIKDTIRXMLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-14-20-21(32(3)15(2)22(34)31-20)30-19(29-14)9-7-17-12-28-33(13-17)10-4-5-16-6-8-18(27-11-16)23(24,25)26/h6,8,11-13,15H,4-5,7,9-10H2,1-3H3,(H,31,34)/t15-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one has a molecular weight of 473.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[2-[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 147595273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).