(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

C20H27F2N7O — CID 146202568

IUPAC(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C
InChIInChI=1S/C20H27F2N7O/c1-4-15-18(30)26-16-12(2)25-19(27-17(16)28(15)3)23-9-13-10-24-29(11-13)14-5-7-20(21,22)8-6-14/h10-11,14-15H,4-9H2,1-3H3,(H,26,30)(H,23,25,27)/t15-/m0/s1
InChIKeyBASCXJBVQXGDAQ-HNNXBMFYSA-N
MW419.48 g/mol
LogP3.51
Rot. Bonds5

About (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202568) has the molecular formula C20H27F2N7O and a molecular weight of 419.48 g/mol. Its IUPAC name is (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146202568
Molecular FormulaC20H27F2N7O
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C
InChIInChI=1S/C20H27F2N7O/c1-4-15-18(30)26-16-12(2)25-19(27-17(16)28(15)3)23-9-13-10-24-29(11-13)14-5-7-20(21,22)8-6-14/h10-11,14-15H,4-9H2,1-3H3,(H,26,30)(H,23,25,27)/t15-/m0/s1
InChIKeyBASCXJBVQXGDAQ-HNNXBMFYSA-N
XLogP3.51
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 158840915
(7S)-2-[2-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]ethyl]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 160632360
(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194904
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202386
(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202460
(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)-7-ethyl-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203203
(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
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203606
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146202568) is (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(C4CCC(F)(F)CC4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is BASCXJBVQXGDAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27F2N7O/c1-4-15-18(30)26-16-12(2)25-19(27-17(16)28(15)3)23-9-13-10-24-29(11-13)14-5-7-20(21,22)8-6-14/h10-11,14-15H,4-9H2,1-3H3,(H,26,30)(H,23,25,27)/t15-/m0/s1.
What are the key properties of (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 419.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).