N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide

C26H23N7O — CID 118163087

IUPACN-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)nc4)nc23)c1
InChIInChI=1S/C26H23N7O/c1-2-24(34)30-20-7-3-5-18(15-20)22-8-4-6-19-16-29-26(32-25(19)22)31-21-9-10-23(28-17-21)33-13-11-27-12-14-33/h1,3-10,15-17,27H,11-14H2,(H,30,34)(H,29,31,32)
InChIKeyISYKDUZVRMPTAP-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.42
Rot. Bonds5

About N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide

N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide (PubChem CID 118163087) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide
PubChem CID118163087
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC NameN-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)nc4)nc23)c1
InChIInChI=1S/C26H23N7O/c1-2-24(34)30-20-7-3-5-18(15-20)22-8-4-6-19-16-29-26(32-25(19)22)31-21-9-10-23(28-17-21)33-13-11-27-12-14-33/h1,3-10,15-17,27H,11-14H2,(H,30,34)(H,29,31,32)
InChIKeyISYKDUZVRMPTAP-UHFFFAOYSA-N
XLogP3.42
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide with MolForge

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Related Compounds

8-(3-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118162900
8-(2-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118163030
8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine
CID 175337831
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 154060343
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
4-[[8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102419
4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 154060338
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide?
The IUPAC name of N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide (CID 118163087) is N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide?
The canonical SMILES for N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide is C#CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)nc4)nc23)c1.
What is the InChIKey of N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide?
The InChIKey is ISYKDUZVRMPTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-2-24(34)30-20-7-3-5-18(15-20)22-8-4-6-19-16-29-26(32-25(19)22)31-21-9-10-23(28-17-21)33-13-11-27-12-14-33/h1,3-10,15-17,27H,11-14H2,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide?
N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide has a molecular weight of 449.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 118163087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).