4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide

C30H33FN8O — CID 154060314

IUPAC4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(NC5CN(CCF)C5)nc4)nc23)c1
InChIInChI=1S/C30H33FN8O/c1-38(2)14-5-10-28(40)35-23-8-3-6-21(16-23)26-9-4-7-22-17-33-30(37-29(22)26)36-24-11-12-27(32-18-24)34-25-19-39(20-25)15-13-31/h3-12,16-18,25H,13-15,19-20H2,1-2H3,(H,32,34)(H,35,40)(H,33,36,37)
InChIKeyITIGZXIIAUHRJO-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.56
Rot. Bonds11

About 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide (PubChem CID 154060314) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
PubChem CID154060314
Molecular FormulaC30H33FN8O
Molecular Weight540.65 g/mol
Exact Mass540.28
IUPAC Name4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(NC5CN(CCF)C5)nc4)nc23)c1
InChIInChI=1S/C30H33FN8O/c1-38(2)14-5-10-28(40)35-23-8-3-6-21(16-23)26-9-4-7-22-17-33-30(37-29(22)26)36-24-11-12-27(32-18-24)34-25-19-39(20-25)15-13-31/h3-12,16-18,25H,13-15,19-20H2,1-2H3,(H,32,34)(H,35,40)(H,33,36,37)
InChIKeyITIGZXIIAUHRJO-UHFFFAOYSA-N
XLogP4.56
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide (CID 154060314) is 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide is CN(C)CC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(NC5CN(CCF)C5)nc4)nc23)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide?
The InChIKey is ITIGZXIIAUHRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-38(2)14-5-10-28(40)35-23-8-3-6-21(16-23)26-9-4-7-22-17-33-30(37-29(22)26)36-24-11-12-27(32-18-24)34-25-19-39(20-25)15-13-31/h3-12,16-18,25H,13-15,19-20H2,1-2H3,(H,32,34)(H,35,40)(H,33,36,37).
What are the key properties of 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide?
4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide has a molecular weight of 540.65 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide is sourced from PubChem (CID 154060314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).