2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid

C59H56N8O3S2 — CID 143177736

IUPAC2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCOCc1ccc(-c2ccc3nc(NCc4ccccc4Sc4ccccc4C(=O)O)nc(NC4CCCC4)c3c2)cc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C59H56N8O3S2/c1-37(2)44-20-8-11-23-48(44)63-55-45-21-9-12-24-49(45)64-58(66-55)60-35-41-17-5-14-26-52(41)72-54-33-39(28-29-42(54)36-70-3)38-30-31-50-47(32-38)56(62-43-18-6-7-19-43)67-59(65-50)61-34-40-16-4-13-25-51(40)71-53-27-15-10-22-46(53)57(68)69/h4-5,8-17,20-33,37,43H,6-7,18-19,34-36H2,1-3H3,(H,68,69)(H2,60,63,64,66)(H2,61,62,65,67)
InChIKeyQFURCUHEWFOWJF-UHFFFAOYSA-N
MW989.28 g/mol
LogP14.83
Rot. Bonds19

About 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid

2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (PubChem CID 143177736) has the molecular formula C59H56N8O3S2 and a molecular weight of 989.28 g/mol. Its IUPAC name is 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
PubChem CID143177736
Molecular FormulaC59H56N8O3S2
Molecular Weight989.28 g/mol
Exact Mass988.39
IUPAC Name2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCOCc1ccc(-c2ccc3nc(NCc4ccccc4Sc4ccccc4C(=O)O)nc(NC4CCCC4)c3c2)cc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C59H56N8O3S2/c1-37(2)44-20-8-11-23-48(44)63-55-45-21-9-12-24-49(45)64-58(66-55)60-35-41-17-5-14-26-52(41)72-54-33-39(28-29-42(54)36-70-3)38-30-31-50-47(32-38)56(62-43-18-6-7-19-43)67-59(65-50)61-34-40-16-4-13-25-51(40)71-53-27-15-10-22-46(53)57(68)69/h4-5,8-17,20-33,37,43H,6-7,18-19,34-36H2,1-3H3,(H,68,69)(H2,60,63,64,66)(H2,61,62,65,67)
InChIKeyQFURCUHEWFOWJF-UHFFFAOYSA-N
XLogP14.83
TPSA146.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.28
LogP ≤ 514.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (CID 143177736) is 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid is COCc1ccc(-c2ccc3nc(NCc4ccccc4Sc4ccccc4C(=O)O)nc(NC4CCCC4)c3c2)cc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1.
What is the InChIKey of 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The InChIKey is QFURCUHEWFOWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N8O3S2/c1-37(2)44-20-8-11-23-48(44)63-55-45-21-9-12-24-49(45)64-58(66-55)60-35-41-17-5-14-26-52(41)72-54-33-39(28-29-42(54)36-70-3)38-30-31-50-47(32-38)56(62-43-18-6-7-19-43)67-59(65-50)61-34-40-16-4-13-25-51(40)71-53-27-15-10-22-46(53)57(68)69/h4-5,8-17,20-33,37,43H,6-7,18-19,34-36H2,1-3H3,(H,68,69)(H2,60,63,64,66)(H2,61,62,65,67).
What are the key properties of 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid has a molecular weight of 989.28 g/mol, XLogP of 14.83, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 143177736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).