1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

C33H44FN9O4S — CID 166465946

IUPAC1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCNC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C33H44FN9O4S/c1-5-31(44)42-12-6-7-27(42)24-16-38-32(43-18-22(21(43)2)20-48(4,45)46)25-17-37-30(15-23(24)25)39-29-8-10-36-33(40-29)41-13-9-28(26(34)19-41)47-14-11-35-3/h5,8,10,15-17,21-22,26-28,35H,1,6-7,9,11-14,18-20H2,2-4H3,(H,36,37,39,40)/t21-,22-,26+,27?,28-/m1/s1
InChIKeySLSMJVGDKXJPGJ-DFUZUDJXSA-N
MW681.84 g/mol
LogP3.04
Rot. Bonds12

About 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465946) has the molecular formula C33H44FN9O4S and a molecular weight of 681.84 g/mol. Its IUPAC name is 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465946
Molecular FormulaC33H44FN9O4S
Molecular Weight681.84 g/mol
Exact Mass681.32
IUPAC Name1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCNC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C33H44FN9O4S/c1-5-31(44)42-12-6-7-27(42)24-16-38-32(43-18-22(21(43)2)20-48(4,45)46)25-17-37-30(15-23(24)25)39-29-8-10-36-33(40-29)41-13-9-28(26(34)19-41)47-14-11-35-3/h5,8,10,15-17,21-22,26-28,35H,1,6-7,9,11-14,18-20H2,2-4H3,(H,36,37,39,40)/t21-,22-,26+,27?,28-/m1/s1
InChIKeySLSMJVGDKXJPGJ-DFUZUDJXSA-N
XLogP3.04
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465946) is 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OCCNC)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SLSMJVGDKXJPGJ-DFUZUDJXSA-N. The full InChI is InChI=1S/C33H44FN9O4S/c1-5-31(44)42-12-6-7-27(42)24-16-38-32(43-18-22(21(43)2)20-48(4,45)46)25-17-37-30(15-23(24)25)39-29-8-10-36-33(40-29)41-13-9-28(26(34)19-41)47-14-11-35-3/h5,8,10,15-17,21-22,26-28,35H,1,6-7,9,11-14,18-20H2,2-4H3,(H,36,37,39,40)/t21-,22-,26+,27?,28-/m1/s1.
What are the key properties of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 681.84 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[2-(methylamino)ethoxy]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).