N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide

About N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide

N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide (PubChem CID 176963619) has the molecular formula C28H40FN5O2S2 and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide.

Molecular Properties

Compound Name	N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide
PubChem CID	176963619
Molecular Formula	C28H40FN5O2S2
Molecular Weight	561.79 g/mol
Exact Mass	561.26
IUPAC Name	N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide
SMILES	C=C(C)S/C(=C(/Oc1cc(F)c(NS(=O)C(C)C)cc1C)C(C)CC)c1ccnc(NC2CCCNC2)n1
InChI	InChI=1S/C28H40FN5O2S2/c1-8-19(6)26(36-25-15-22(29)24(14-20(25)7)34-38(35)18(4)5)27(37-17(2)3)23-11-13-31-28(33-23)32-21-10-9-12-30-16-21/h11,13-15,18-19,21,30,34H,2,8-10,12,16H2,1,3-7H3,(H,31,32,33)/b27-26+
InChIKey	GABXGPKKAJGNLF-CYYJNZCTSA-N
XLogP	6.63
TPSA	88.17 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide?

The IUPAC name of N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide (CID 176963619) is N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide.

What is the SMILES notation for N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide?

The canonical SMILES for N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide is C=C(C)S/C(=C(/Oc1cc(F)c(NS(=O)C(C)C)cc1C)C(C)CC)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide?

The InChIKey is GABXGPKKAJGNLF-CYYJNZCTSA-N. The full InChI is InChI=1S/C28H40FN5O2S2/c1-8-19(6)26(36-25-15-22(29)24(14-20(25)7)34-38(35)18(4)5)27(37-17(2)3)23-11-13-31-28(33-23)32-21-10-9-12-30-16-21/h11,13-15,18-19,21,30,34H,2,8-10,12,16H2,1,3-7H3,(H,31,32,33)/b27-26+.

What are the key properties of N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide?

N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide has a molecular weight of 561.79 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-methyl-4-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxyphenyl]propane-2-sulfinamide is sourced from PubChem (CID 176963619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).