(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

C19H25F2N7O — CID 146202386

IUPAC(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C
InChIInChI=1S/C19H25F2N7O/c1-4-14-17(29)25-15-11(2)24-18(26-16(15)27(14)3)22-7-13-8-23-28(10-13)9-12-5-19(20,21)6-12/h8,10,12,14H,4-7,9H2,1-3H3,(H,25,29)(H,22,24,26)/t14-/m0/s1
InChIKeyRIMZKGJRLNTGSB-AWEZNQCLSA-N
MW405.45 g/mol
LogP2.81
Rot. Bonds6

About (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202386) has the molecular formula C19H25F2N7O and a molecular weight of 405.45 g/mol. Its IUPAC name is (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146202386
Molecular FormulaC19H25F2N7O
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C
InChIInChI=1S/C19H25F2N7O/c1-4-14-17(29)25-15-11(2)24-18(26-16(15)27(14)3)22-7-13-8-23-28(10-13)9-12-5-19(20,21)6-12/h8,10,12,14H,4-7,9H2,1-3H3,(H,25,29)(H,22,24,26)/t14-/m0/s1
InChIKeyRIMZKGJRLNTGSB-AWEZNQCLSA-N
XLogP2.81
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
(2S)-7-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-2-ethyl-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 161023089
(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202460
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202568
(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-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202313
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146202386) is (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC4CC(F)(F)C4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is RIMZKGJRLNTGSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25F2N7O/c1-4-14-17(29)25-15-11(2)24-18(26-16(15)27(14)3)22-7-13-8-23-28(10-13)9-12-5-19(20,21)6-12/h8,10,12,14H,4-7,9H2,1-3H3,(H,25,29)(H,22,24,26)/t14-/m0/s1.
What are the key properties of (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 405.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).