4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane

C42H64FN11O7 — CID 159204916

IUPAC4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
SMILESC.C.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCC[C@H](C)Oc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF
InChIInChI=1S/C20H28N6O5.C19H25N5O2.CH3F.2CH4/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-5-13(3)26-19-22-17(20)16-8-15(25)11-24(18(16)23-19)10-14-7-6-12(2)21-9-14;1-2;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);6-7,9,13H,4-5,8,10-11H2,1-3H3,(H2,20,22,23);1H3;2*1H4/t14-;13-;;;/m00.../s1
InChIKeyKPTJNZAQSDKFTF-WZZOUBBWSA-N
MW854.04 g/mol
LogP7.13
Rot. Bonds17

About 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane

4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane (PubChem CID 159204916) has the molecular formula C42H64FN11O7 and a molecular weight of 854.04 g/mol. Its IUPAC name is 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane.

Molecular Properties

Compound Name4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
PubChem CID159204916
Molecular FormulaC42H64FN11O7
Molecular Weight854.04 g/mol
Exact Mass853.50
IUPAC Name4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
SMILESC.C.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCC[C@H](C)Oc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF
InChIInChI=1S/C20H28N6O5.C19H25N5O2.CH3F.2CH4/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-5-13(3)26-19-22-17(20)16-8-15(25)11-24(18(16)23-19)10-14-7-6-12(2)21-9-14;1-2;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);6-7,9,13H,4-5,8,10-11H2,1-3H3,(H2,20,22,23);1H3;2*1H4/t14-;13-;;;/m00.../s1
InChIKeyKPTJNZAQSDKFTF-WZZOUBBWSA-N
XLogP7.13
TPSA240.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The IUPAC name of 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane (CID 159204916) is 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane.
What is the SMILES notation for 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The canonical SMILES for 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane is C.C.CCC[C@H](C)Oc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCC[C@H](C)Oc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF.
What is the InChIKey of 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The InChIKey is KPTJNZAQSDKFTF-WZZOUBBWSA-N. The full InChI is InChI=1S/C20H28N6O5.C19H25N5O2.CH3F.2CH4/c1-5-7-14(4)31-20-23-18(21)17(26(28)29)19(24-20)25(12-16(27)30-6-2)11-15-9-8-13(3)22-10-15;1-4-5-13(3)26-19-22-17(20)16-8-15(25)11-24(18(16)23-19)10-14-7-6-12(2)21-9-14;1-2;;/h8-10,14H,5-7,11-12H2,1-4H3,(H2,21,23,24);6-7,9,13H,4-5,8,10-11H2,1-3H3,(H2,20,22,23);1H3;2*1H4/t14-;13-;;;/m00.../s1.
What are the key properties of 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane has a molecular weight of 854.04 g/mol, XLogP of 7.13, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[(6-methyl-3-pyridinyl)methyl]-2-[(2S)-pentan-2-yl]oxy-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane is sourced from PubChem (CID 159204916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).