(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C20H27F3N8O2 — CID 153355701

IUPAC(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESC/N=C/C(C(=O)N1CC(Nc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)C1)=C(\N)C(F)(F)F
InChIInChI=1S/C20H27F3N8O2/c1-9(2)14-17(32)28-13-10(3)26-19(29-16(13)30(14)5)27-11-7-31(8-11)18(33)12(6-25-4)15(24)20(21,22)23/h6,9,11,14H,7-8,24H2,1-5H3,(H,28,32)(H,26,27,29)/b15-12+,25-6+/t14-/m0/s1
InChIKeyISHKFABNHGNVNY-XMVAVFJCSA-N
MW468.48 g/mol
LogP1.30
Rot. Bonds5

About (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 153355701) has the molecular formula C20H27F3N8O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID153355701
Molecular FormulaC20H27F3N8O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC Name(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESC/N=C/C(C(=O)N1CC(Nc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)C1)=C(\N)C(F)(F)F
InChIInChI=1S/C20H27F3N8O2/c1-9(2)14-17(32)28-13-10(3)26-19(29-16(13)30(14)5)27-11-7-31(8-11)18(33)12(6-25-4)15(24)20(21,22)23/h6,9,11,14H,7-8,24H2,1-5H3,(H,28,32)(H,26,27,29)/b15-12+,25-6+/t14-/m0/s1
InChIKeyISHKFABNHGNVNY-XMVAVFJCSA-N
XLogP1.30
TPSA128.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 153355701) is (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is C/N=C/C(C(=O)N1CC(Nc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)C1)=C(\N)C(F)(F)F.
What is the InChIKey of (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is ISHKFABNHGNVNY-XMVAVFJCSA-N. The full InChI is InChI=1S/C20H27F3N8O2/c1-9(2)14-17(32)28-13-10(3)26-19(29-16(13)30(14)5)27-11-7-31(8-11)18(33)12(6-25-4)15(24)20(21,22)23/h6,9,11,14H,7-8,24H2,1-5H3,(H,28,32)(H,26,27,29)/b15-12+,25-6+/t14-/m0/s1.
What are the key properties of (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 468.48 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).