(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane

C22H27F3N8O — CID 161040864

IUPAC(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
SMILESC.CC[C@@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C21H23F3N8O.CH4/c1-4-15-19(33)29-17-12(2)28-20(30-18(17)31(15)3)26-8-14-9-27-32(11-14)10-13-5-6-16(25-7-13)21(22,23)24;/h5-7,9,11,15H,4,8,10H2,1-3H3,(H,29,33)(H,26,28,30);1H4/t15-;/m1./s1
InChIKeyUAWCHKDOIFZRSS-XFULWGLBSA-N
MW476.51 g/mol
LogP3.86
Rot. Bonds6

About (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane

(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane (PubChem CID 161040864) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

Compound Name(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
PubChem CID161040864
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
SMILESC.CC[C@@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C21H23F3N8O.CH4/c1-4-15-19(33)29-17-12(2)28-20(30-18(17)31(15)3)26-8-14-9-27-32(11-14)10-13-5-6-16(25-7-13)21(22,23)24;/h5-7,9,11,15H,4,8,10H2,1-3H3,(H,29,33)(H,26,28,30);1H4/t15-;/m1./s1
InChIKeyUAWCHKDOIFZRSS-XFULWGLBSA-N
XLogP3.86
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane with MolForge

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Launch Full Analysis

Related Compounds

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CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]acetamide
CID 24768411
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768412
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-[1,2,4]triazol-1-yl-pyridin-2-ylmethyl)-acetamide
CID 10300692
1-Isopropyl-7-(2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one
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(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
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Vustanaciclib
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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The IUPAC name of (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane (CID 161040864) is (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane.
What is the SMILES notation for (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The canonical SMILES for (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane is C.CC[C@@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C.
What is the InChIKey of (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The InChIKey is UAWCHKDOIFZRSS-XFULWGLBSA-N. The full InChI is InChI=1S/C21H23F3N8O.CH4/c1-4-15-19(33)29-17-12(2)28-20(30-18(17)31(15)3)26-8-14-9-27-32(11-14)10-13-5-6-16(25-7-13)21(22,23)24;/h5-7,9,11,15H,4,8,10H2,1-3H3,(H,29,33)(H,26,28,30);1H4/t15-;/m1./s1.
What are the key properties of (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane has a molecular weight of 476.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 161040864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).