(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane

C24H30FN7O — CID 162133551

IUPAC(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
SMILESC.CC[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1CC1CC1
InChIInChI=1S/C23H26FN7O.CH4/c1-2-20-22(32)28-19-11-26-23(29-21(19)31(20)14-16-3-4-16)25-9-17-10-27-30(13-17)12-15-5-7-18(24)8-6-15;/h5-8,10-11,13,16,20H,2-4,9,12,14H2,1H3,(H,28,32)(H,25,26,29);1H4/t20-;/m1./s1
InChIKeyZIYXNUMQKLOSOS-VEIFNGETSA-N
MW451.55 g/mol
LogP4.06
Rot. Bonds8

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

(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane (PubChem CID 162133551) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane.

Molecular Properties

Compound Name(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
PubChem CID162133551
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
SMILESC.CC[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1CC1CC1
InChIInChI=1S/C23H26FN7O.CH4/c1-2-20-22(32)28-19-11-26-23(29-21(19)31(20)14-16-3-4-16)25-9-17-10-27-30(13-17)12-15-5-7-18(24)8-6-15;/h5-8,10-11,13,16,20H,2-4,9,12,14H2,1H3,(H,28,32)(H,25,26,29);1H4/t20-;/m1./s1
InChIKeyZIYXNUMQKLOSOS-VEIFNGETSA-N
XLogP4.06
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7-propyl-5,7-dihydropteridin-6-one
CID 146202926
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153444649
(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194634
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(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
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
(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
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203606

Frequently Asked Questions

What is the IUPAC name of (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The IUPAC name of (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane (CID 162133551) is (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane.
What is the SMILES notation for (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The canonical SMILES for (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane is C.CC[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1CC1CC1.
What is the InChIKey of (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
The InChIKey is ZIYXNUMQKLOSOS-VEIFNGETSA-N. The full InChI is InChI=1S/C23H26FN7O.CH4/c1-2-20-22(32)28-19-11-26-23(29-21(19)31(20)14-16-3-4-16)25-9-17-10-27-30(13-17)12-15-5-7-18(24)8-6-15;/h5-8,10-11,13,16,20H,2-4,9,12,14H2,1H3,(H,28,32)(H,25,26,29);1H4/t20-;/m1./s1.
What are the key properties of (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane?
(7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane has a molecular weight of 451.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-(cyclopropylmethyl)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 162133551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).