1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

C29H29F4N7O2 — CID 144952941

IUPAC1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@]2(C[C@@H]2C(CC)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)C1
InChIInChI=1S/C29H29F4N7O2/c1-4-17(19-13-28(19)9-11-40(14-28)22(41)5-2)25-23(26(34)38-15-37-25)24(35-3)18-7-6-16(12-20(18)30)42-27-36-10-8-21(39-27)29(31,32)33/h5-8,10,12,15,17,19H,2,4,9,11,13-14H2,1,3H3,(H2,34,37,38)/b35-24+/t17?,19-,28-/m1/s1
InChIKeyKBSZYJUGIHIHLE-IWARDEGNSA-N
MW583.59 g/mol
LogP5.18
Rot. Bonds8

About 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one

1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (PubChem CID 144952941) has the molecular formula C29H29F4N7O2 and a molecular weight of 583.59 g/mol. Its IUPAC name is 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
PubChem CID144952941
Molecular FormulaC29H29F4N7O2
Molecular Weight583.59 g/mol
Exact Mass583.23
IUPAC Name1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@]2(C[C@@H]2C(CC)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)C1
InChIInChI=1S/C29H29F4N7O2/c1-4-17(19-13-28(19)9-11-40(14-28)22(41)5-2)25-23(26(34)38-15-37-25)24(35-3)18-7-6-16(12-20(18)30)42-27-36-10-8-21(39-27)29(31,32)33/h5-8,10,12,15,17,19H,2,4,9,11,13-14H2,1,3H3,(H2,34,37,38)/b35-24+/t17?,19-,28-/m1/s1
InChIKeyKBSZYJUGIHIHLE-IWARDEGNSA-N
XLogP5.18
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
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 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one (CID 144952941) is 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@]2(C[C@@H]2C(CC)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2F)C1.
What is the InChIKey of 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?
The InChIKey is KBSZYJUGIHIHLE-IWARDEGNSA-N. The full InChI is InChI=1S/C29H29F4N7O2/c1-4-17(19-13-28(19)9-11-40(14-28)22(41)5-2)25-23(26(34)38-15-37-25)24(35-3)18-7-6-16(12-20(18)30)42-27-36-10-8-21(39-27)29(31,32)33/h5-8,10,12,15,17,19H,2,4,9,11,13-14H2,1,3H3,(H2,34,37,38)/b35-24+/t17?,19-,28-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one?
1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one has a molecular weight of 583.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-[1-[6-amino-5-[C-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]propyl]-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 144952941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).