[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone

C26H21ClN6O — CID 150489345

IUPAC[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCNCC1
InChIInChI=1S/C26H21ClN6O/c27-23-11-10-22-24(32-23)25(30-17-29-22)31-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(34)33-14-12-28-13-15-33/h1-7,10-11,16-17,28H,12-15H2,(H,29,30,31)
InChIKeyHVLWEFRZOIVUMI-UHFFFAOYSA-N
MW468.95 g/mol
LogP3.87
Rot. Bonds3

About [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone

[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 150489345) has the molecular formula C26H21ClN6O and a molecular weight of 468.95 g/mol. Its IUPAC name is [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone
PubChem CID150489345
Molecular FormulaC26H21ClN6O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC Name[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCNCC1
InChIInChI=1S/C26H21ClN6O/c27-23-11-10-22-24(32-23)25(30-17-29-22)31-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(34)33-14-12-28-13-15-33/h1-7,10-11,16-17,28H,12-15H2,(H,29,30,31)
InChIKeyHVLWEFRZOIVUMI-UHFFFAOYSA-N
XLogP3.87
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
N-{4-[(2-carbamimidamidocyclohexyl)amino]-6-methylquinazolin-2-yl}-4-chlorobenzamide
CID 17864714
N-(4-{[(1S,2R)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190636
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286675
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
4-[[6-[4-(Piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
CID 151905504
N-(4-{[(1R,2S)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190637
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
3-Pyridinecarboxamide, 6-chloro-N-[4-[[[2-(methylamino)-4-quinazolinyl]amino]methyl]phenyl]-
CID 25025509
2-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]isonicotinamide
CID 25025510

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone (CID 150489345) is [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCNCC1.
What is the InChIKey of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is HVLWEFRZOIVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O/c27-23-11-10-22-24(32-23)25(30-17-29-22)31-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(34)33-14-12-28-13-15-33/h1-7,10-11,16-17,28H,12-15H2,(H,29,30,31).
What are the key properties of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone?
[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 468.95 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 150489345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).