N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C28H29FN6OS — CID 130337656

IUPACN-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccsc23)c1
InChIInChI=1S/C28H29FN6OS/c1-3-26(36)31-20-6-4-5-18(15-20)16-25-27-24(11-14-37-27)33-28(34-25)32-21-7-8-23(22(29)17-21)30-19-9-12-35(2)13-10-19/h3-8,11,14-15,17,19,30H,1,9-10,12-13,16H2,2H3,(H,31,36)(H,32,33,34)
InChIKeyFHZYMPLQVHBEBO-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.80
Rot. Bonds8

About N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 130337656) has the molecular formula C28H29FN6OS and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
PubChem CID130337656
Molecular FormulaC28H29FN6OS
Molecular Weight516.65 g/mol
Exact Mass516.21
IUPAC NameN-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccsc23)c1
InChIInChI=1S/C28H29FN6OS/c1-3-26(36)31-20-6-4-5-18(15-20)16-25-27-24(11-14-37-27)33-28(34-25)32-21-7-8-23(22(29)17-21)30-19-9-12-35(2)13-10-19/h3-8,11,14-15,17,19,30H,1,9-10,12-13,16H2,2H3,(H,31,36)(H,32,33,34)
InChIKeyFHZYMPLQVHBEBO-UHFFFAOYSA-N
XLogP5.80
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 130337656) is N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(NC4CCN(C)CC4)c(F)c3)nc3ccsc23)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is FHZYMPLQVHBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6OS/c1-3-26(36)31-20-6-4-5-18(15-20)16-25-27-24(11-14-37-27)33-28(34-25)32-21-7-8-23(22(29)17-21)30-19-9-12-35(2)13-10-19/h3-8,11,14-15,17,19,30H,1,9-10,12-13,16H2,2H3,(H,31,36)(H,32,33,34).
What are the key properties of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 516.65 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 130337656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).