N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline

C33H33N5O — CID 142692425

IUPACN,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
SMILESCCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2c(-c3ccccc3)cn(CC)c2C)cc1
InChIInChI=1S/C33H33N5O/c1-5-37(6-2)27-18-15-25(16-19-27)17-20-31-33(36-30-14-11-21-34-32(30)35-31)39-23-29-24(4)38(7-3)22-28(29)26-12-9-8-10-13-26/h8-16,18-19,21-22H,5-7,23H2,1-4H3
InChIKeyMCBLVTLRUUPDPX-UHFFFAOYSA-N
MW515.66 g/mol
LogP6.65
Rot. Bonds8

About N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline

N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline (PubChem CID 142692425) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
PubChem CID142692425
Molecular FormulaC33H33N5O
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC NameN,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
SMILESCCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2c(-c3ccccc3)cn(CC)c2C)cc1
InChIInChI=1S/C33H33N5O/c1-5-37(6-2)27-18-15-25(16-19-27)17-20-31-33(36-30-14-11-21-34-32(30)35-31)39-23-29-24(4)38(7-3)22-28(29)26-12-9-8-10-13-26/h8-16,18-19,21-22H,5-7,23H2,1-4H3
InChIKeyMCBLVTLRUUPDPX-UHFFFAOYSA-N
XLogP6.65
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline (CID 142692425) is N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline is CCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2c(-c3ccccc3)cn(CC)c2C)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The InChIKey is MCBLVTLRUUPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O/c1-5-37(6-2)27-18-15-25(16-19-27)17-20-31-33(36-30-14-11-21-34-32(30)35-31)39-23-29-24(4)38(7-3)22-28(29)26-12-9-8-10-13-26/h8-16,18-19,21-22H,5-7,23H2,1-4H3.
What are the key properties of N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline has a molecular weight of 515.66 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[2-[(1-ethyl-2-methyl-4-phenylpyrrol-3-yl)methoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline is sourced from PubChem (CID 142692425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).