N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide

C56H54F2N12O4S2 — CID 142967810

About N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide

N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide (PubChem CID 142967810) has the molecular formula C56H54F2N12O4S2 and a molecular weight of 1061.26 g/mol. Its IUPAC name is N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide
• PubChem CID: 142967810
• Molecular Formula: C56H54F2N12O4S2
• Molecular Weight: 1061.26 g/mol
• Exact Mass: 1060.38
• IUPAC Name: N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide
• SMILES: C=c1/c(=C(N)\N=C/N)c(-c2ccc(NS(=O)c3ccc(Oc4ccncc4)c(C4CCC(n5cc(-c6ccc(NS(=O)(=O)C7=c8ncccc8=CCC7C)c(F)c6)c6c(N)ncnc65)C4)c3)c(F)c2)cn1C1CCCC1
• InChI: InChI=1S/C56H54F2N12O4S2/c1-32-9-10-34-6-5-21-63-52(34)53(32)76(72,73)68-48-17-13-37(26-46(48)58)44-29-70(56-51(44)55(61)65-31-66-56)39-14-11-35(24-39)42-27-41(15-18-49(42)74-40-19-22-62-23-20-40)75(71)67-47-16-12-36(25-45(47)57)43-28-69(38-7-3-4-8-38)33(2)50(43)54(60)64-30-59/h5-6,10,12-13,15-23,25-32,35,38-39,67-68H,2-4,7-9,11,14,24,60H2,1H3,(H2,59,64)(H2,61,65,66)/b54-50+
• InChIKey: RHRJBBZZSYPYJG-MKQNGCLQSA-N
• XLogP: 7.56
• TPSA: 236.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.26
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide?

The IUPAC name of N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide (CID 142967810) is N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide.

What is the SMILES notation for N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide?

The canonical SMILES for N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide is C=c1/c(=C(N)\N=C/N)c(-c2ccc(NS(=O)c3ccc(Oc4ccncc4)c(C4CCC(n5cc(-c6ccc(NS(=O)(=O)C7=c8ncccc8=CCC7C)c(F)c6)c6c(N)ncnc65)C4)c3)c(F)c2)cn1C1CCCC1.

What is the InChIKey of N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide?

The InChIKey is RHRJBBZZSYPYJG-MKQNGCLQSA-N. The full InChI is InChI=1S/C56H54F2N12O4S2/c1-32-9-10-34-6-5-21-63-52(34)53(32)76(72,73)68-48-17-13-37(26-46(48)58)44-29-70(56-51(44)55(61)65-31-66-56)39-14-11-35(24-39)42-27-41(15-18-49(42)74-40-19-22-62-23-20-40)75(71)67-47-16-12-36(25-45(47)57)43-28-69(38-7-3-4-8-38)33(2)50(43)54(60)64-30-59/h5-6,10,12-13,15-23,25-32,35,38-39,67-68H,2-4,7-9,11,14,24,60H2,1H3,(H2,59,64)(H2,61,65,66)/b54-50+.

What are the key properties of N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide?

N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide has a molecular weight of 1061.26 g/mol, XLogP of 7.56, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-amino-[4-[4-[[3-[3-[4-amino-5-[3-fluoro-4-[(7-methyl-6,7-dihydroquinolin-8-yl)sulfonylamino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-pyridin-4-yloxyphenyl]sulfinylamino]-3-fluorophenyl]-1-cyclopentyl-2-methylidenepyrrol-3-ylidene]methyl]methanimidamide is sourced from PubChem (CID 142967810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).