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

C32H42FN7O5S — CID 166465767

IUPACN-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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(N4CC[C@@H](OCCO)[C@@H](F)C4)c3)nc2c1C(C)C
InChIInChI=1S/C32H42FN7O5S/c1-6-29(42)37-25-14-26(40-16-21(20(40)4)18-46(5,43)44)23-15-35-32(38-31(23)30(25)19(2)3)36-22-7-9-34-28(13-22)39-10-8-27(24(33)17-39)45-12-11-41/h6-7,9,13-15,19-21,24,27,41H,1,8,10-12,16-18H2,2-5H3,(H,37,42)(H,34,35,36,38)/t20-,21-,24+,27-/m1/s1
InChIKeyKONGNSCTKXAJRZ-VAMBPCRVSA-N
MW655.80 g/mol
LogP3.81
Rot. Bonds12

About N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 166465767) has the molecular formula C32H42FN7O5S and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 CID166465767
Molecular FormulaC32H42FN7O5S
Molecular Weight655.80 g/mol
Exact Mass655.30
IUPAC NameN-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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(N4CC[C@@H](OCCO)[C@@H](F)C4)c3)nc2c1C(C)C
InChIInChI=1S/C32H42FN7O5S/c1-6-29(42)37-25-14-26(40-16-21(20(40)4)18-46(5,43)44)23-15-35-32(38-31(23)30(25)19(2)3)36-22-7-9-34-28(13-22)39-10-8-27(24(33)17-39)45-12-11-41/h6-7,9,13-15,19-21,24,27,41H,1,8,10-12,16-18H2,2-5H3,(H,37,42)(H,34,35,36,38)/t20-,21-,24+,27-/m1/s1
InChIKeyKONGNSCTKXAJRZ-VAMBPCRVSA-N
XLogP3.81
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 166465767) is N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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(N4CC[C@@H](OCCO)[C@@H](F)C4)c3)nc2c1C(C)C.
What is the InChIKey of N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 KONGNSCTKXAJRZ-VAMBPCRVSA-N. The full InChI is InChI=1S/C32H42FN7O5S/c1-6-29(42)37-25-14-26(40-16-21(20(40)4)18-46(5,43)44)23-15-35-32(38-31(23)30(25)19(2)3)36-22-7-9-34-28(13-22)39-10-8-27(24(33)17-39)45-12-11-41/h6-7,9,13-15,19-21,24,27,41H,1,8,10-12,16-18H2,2-5H3,(H,37,42)(H,34,35,36,38)/t20-,21-,24+,27-/m1/s1.
What are the key properties of N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 655.80 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3S,4R)-3-fluoro-4-(2-hydroxyethoxy)piperidin-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 166465767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).