N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide

C26H23FN8O — CID 118162969

IUPACN-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccnc(-c2nccc3cnc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1
InChIInChI=1S/C26H23FN8O/c1-2-23(36)32-20-8-11-28-22(13-20)25-24-17(7-10-29-25)14-30-26(34-24)33-19-5-3-18(4-6-19)31-21-15-35(16-21)12-9-27/h1,3-8,10-11,13-14,21,31H,9,12,15-16H2,(H,28,32,36)(H,30,33,34)
InChIKeyBHEDWUVRVZNWOE-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.47
Rot. Bonds8

About N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide

N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide (PubChem CID 118162969) has the molecular formula C26H23FN8O and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide
PubChem CID118162969
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC NameN-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccnc(-c2nccc3cnc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1
InChIInChI=1S/C26H23FN8O/c1-2-23(36)32-20-8-11-28-22(13-20)25-24-17(7-10-29-25)14-30-26(34-24)33-19-5-3-18(4-6-19)31-21-15-35(16-21)12-9-27/h1,3-8,10-11,13-14,21,31H,9,12,15-16H2,(H,28,32,36)(H,30,33,34)
InChIKeyBHEDWUVRVZNWOE-UHFFFAOYSA-N
XLogP3.47
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide with MolForge

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Related Compounds

4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine
CID 118162998
(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 126600085
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
(E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide
CID 118163028
N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118163104
N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide
CID 118163087
4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide
CID 154060357
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175304739
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315
3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 154060343

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide?
The IUPAC name of N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide (CID 118162969) is N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide.
What is the SMILES notation for N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide?
The canonical SMILES for N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide is C#CC(=O)Nc1ccnc(-c2nccc3cnc(Nc4ccc(NC5CN(CCF)C5)cc4)nc23)c1.
What is the InChIKey of N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide?
The InChIKey is BHEDWUVRVZNWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O/c1-2-23(36)32-20-8-11-28-22(13-20)25-24-17(7-10-29-25)14-30-26(34-24)33-19-5-3-18(4-6-19)31-21-15-35(16-21)12-9-27/h1,3-8,10-11,13-14,21,31H,9,12,15-16H2,(H,28,32,36)(H,30,33,34).
What are the key properties of N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide?
N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide has a molecular weight of 482.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 118162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).