4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid

C43H41ClN6O5 — CID 142459802

IUPAC4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCCC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C43H41ClN6O5/c1-27-32(6-3-8-35(27)36-9-4-7-34(28(36)2)31-11-12-39-37(17-31)43(48-14-15-51)50-26-49-39)25-55-41-19-40(54-24-30-16-29(20-45)21-47-22-30)33(18-38(41)44)23-46-13-5-10-42(52)53/h3-4,6-9,11-12,16-19,21-22,26,46,51H,5,10,13-15,23-25H2,1-2H3,(H,52,53)(H,48,49,50)
InChIKeyLZMKKFIQLISLQY-UHFFFAOYSA-N
MW757.29 g/mol
LogP8.02
Rot. Bonds17

About 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid

4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid (PubChem CID 142459802) has the molecular formula C43H41ClN6O5 and a molecular weight of 757.29 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid
PubChem CID142459802
Molecular FormulaC43H41ClN6O5
Molecular Weight757.29 g/mol
Exact Mass756.28
IUPAC Name4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCCC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C43H41ClN6O5/c1-27-32(6-3-8-35(27)36-9-4-7-34(28(36)2)31-11-12-39-37(17-31)43(48-14-15-51)50-26-49-39)25-55-41-19-40(54-24-30-16-29(20-45)21-47-22-30)33(18-38(41)44)23-46-13-5-10-42(52)53/h3-4,6-9,11-12,16-19,21-22,26,46,51H,5,10,13-15,23-25H2,1-2H3,(H,52,53)(H,48,49,50)
InChIKeyLZMKKFIQLISLQY-UHFFFAOYSA-N
XLogP8.02
TPSA162.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.29
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid (CID 142459802) is 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCCC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C.
What is the InChIKey of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid?
The InChIKey is LZMKKFIQLISLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClN6O5/c1-27-32(6-3-8-35(27)36-9-4-7-34(28(36)2)31-11-12-39-37(17-31)43(48-14-15-51)50-26-49-39)25-55-41-19-40(54-24-30-16-29(20-45)21-47-22-30)33(18-38(41)44)23-46-13-5-10-42(52)53/h3-4,6-9,11-12,16-19,21-22,26,46,51H,5,10,13-15,23-25H2,1-2H3,(H,52,53)(H,48,49,50).
What are the key properties of 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid?
4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid has a molecular weight of 757.29 g/mol, XLogP of 8.02, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 142459802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).