N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide

C32H42FN7O4S — CID 166465557

IUPACN-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4C[C@H](F)[C@H](OC)C[C@H]4C)c3)nc2c1C(C)C
InChIInChI=1S/C32H42FN7O4S/c1-8-29(41)37-25-13-26(40-15-21(20(40)5)17-45(7,42)43)23-14-35-32(38-31(23)30(25)18(2)3)36-22-9-10-34-28(12-22)39-16-24(33)27(44-6)11-19(39)4/h8-10,12-14,18-21,24,27H,1,11,15-17H2,2-7H3,(H,37,41)(H,34,35,36,38)/t19-,20-,21-,24+,27-/m1/s1
InChIKeyRSWSXYBHMOSMLQ-YAQAUZFVSA-N
MW639.80 g/mol
LogP4.84
Rot. Bonds10

About N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide

N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide (PubChem CID 166465557) has the molecular formula C32H42FN7O4S and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide
PubChem CID166465557
Molecular FormulaC32H42FN7O4S
Molecular Weight639.80 g/mol
Exact Mass639.30
IUPAC NameN-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4C[C@H](F)[C@H](OC)C[C@H]4C)c3)nc2c1C(C)C
InChIInChI=1S/C32H42FN7O4S/c1-8-29(41)37-25-13-26(40-15-21(20(40)5)17-45(7,42)43)23-14-35-32(38-31(23)30(25)18(2)3)36-22-9-10-34-28(12-22)39-16-24(33)27(44-6)11-19(39)4/h8-10,12-14,18-21,24,27H,1,11,15-17H2,2-7H3,(H,37,41)(H,34,35,36,38)/t19-,20-,21-,24+,27-/m1/s1
InChIKeyRSWSXYBHMOSMLQ-YAQAUZFVSA-N
XLogP4.84
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide (CID 166465557) is N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide is C=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4C[C@H](F)[C@H](OC)C[C@H]4C)c3)nc2c1C(C)C.
What is the InChIKey of N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide?
The InChIKey is RSWSXYBHMOSMLQ-YAQAUZFVSA-N. The full InChI is InChI=1S/C32H42FN7O4S/c1-8-29(41)37-25-13-26(40-15-21(20(40)5)17-45(7,42)43)23-14-35-32(38-31(23)30(25)18(2)3)36-22-9-10-34-28(12-22)39-16-24(33)27(44-6)11-19(39)4/h8-10,12-14,18-21,24,27H,1,11,15-17H2,2-7H3,(H,37,41)(H,34,35,36,38)/t19-,20-,21-,24+,27-/m1/s1.
What are the key properties of N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide?
N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide has a molecular weight of 639.80 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2R,4R,5S)-5-fluoro-4-methoxy-2-methylpiperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide is sourced from PubChem (CID 166465557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).