bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone

C57H52N14O — CID 157173573

IUPACbis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone
SMILESCc1cccc(-c2nc(-c3cncc(-c4cccc(C(=O)c5cccc(-c6cncc(-c7nc(-c8cccc(C)n8)nc8[nH]ccc78)c6)c5N5CCN(C)CC5)c4N4CCN(C)CC4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C57H52N14O/c1-35-9-5-15-47(62-35)56-64-49(43-17-19-60-54(43)66-56)39-29-37(31-58-33-39)41-11-7-13-45(51(41)70-25-21-68(3)22-26-70)53(72)46-14-8-12-42(52(46)71-27-23-69(4)24-28-71)38-30-40(34-59-32-38)50-44-18-20-61-55(44)67-57(65-50)48-16-6-10-36(2)63-48/h5-20,29-34H,21-28H2,1-4H3,(H,60,64,66)(H,61,65,67)
InChIKeyANTDUVSJXGCJKJ-UHFFFAOYSA-N
MW949.14 g/mol
LogP9.16
Rot. Bonds10

About bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone

bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone (PubChem CID 157173573) has the molecular formula C57H52N14O and a molecular weight of 949.14 g/mol. Its IUPAC name is bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Namebis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone
PubChem CID157173573
Molecular FormulaC57H52N14O
Molecular Weight949.14 g/mol
Exact Mass948.44
IUPAC Namebis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone
SMILESCc1cccc(-c2nc(-c3cncc(-c4cccc(C(=O)c5cccc(-c6cncc(-c7nc(-c8cccc(C)n8)nc8[nH]ccc78)c6)c5N5CCN(C)CC5)c4N4CCN(C)CC4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C57H52N14O/c1-35-9-5-15-47(62-35)56-64-49(43-17-19-60-54(43)66-56)39-29-37(31-58-33-39)41-11-7-13-45(51(41)70-25-21-68(3)22-26-70)53(72)46-14-8-12-42(52(46)71-27-23-69(4)24-28-71)38-30-40(34-59-32-38)50-44-18-20-61-55(44)67-57(65-50)48-16-6-10-36(2)63-48/h5-20,29-34H,21-28H2,1-4H3,(H,60,64,66)(H,61,65,67)
InChIKeyANTDUVSJXGCJKJ-UHFFFAOYSA-N
XLogP9.16
TPSA164.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.14
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone with MolForge

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Related Compounds

2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
{5-[4-(Dimethylamino)piperidin-1-Yl]-1h-Imidazo[4,5-B]pyridin-2-Yl}[2-(Isoquinolin-4-Yl)pyridin-4-Yl]methanone
CID 49785477
(4,7-Dimethyl-1H-indol-3-yl)-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10596801
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218594
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[2-(3H-imidazo[4,5-b]pyridin-6-yl)-ethylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9894997
4-amino-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline-8-carboxamide
CID 50940492
4-amino-2,6-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazoline-8-carboxamide
CID 53326216
[6-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10623837
[7-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10647650
5-(2-Amino-pyrimidin-4-yl)-2-(1-methyl-1H-indol-3-yl)-1Hpyrrole-3-carboxamide
CID 49788708
2-methyl-N-[4-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 49870935

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone?
The IUPAC name of bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone (CID 157173573) is bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone?
The canonical SMILES for bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone is Cc1cccc(-c2nc(-c3cncc(-c4cccc(C(=O)c5cccc(-c6cncc(-c7nc(-c8cccc(C)n8)nc8[nH]ccc78)c6)c5N5CCN(C)CC5)c4N4CCN(C)CC4)c3)c3cc[nH]c3n2)n1.
What is the InChIKey of bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone?
The InChIKey is ANTDUVSJXGCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N14O/c1-35-9-5-15-47(62-35)56-64-49(43-17-19-60-54(43)66-56)39-29-37(31-58-33-39)41-11-7-13-45(51(41)70-25-21-68(3)22-26-70)53(72)46-14-8-12-42(52(46)71-27-23-69(4)24-28-71)38-30-40(34-59-32-38)50-44-18-20-61-55(44)67-57(65-50)48-16-6-10-36(2)63-48/h5-20,29-34H,21-28H2,1-4H3,(H,60,64,66)(H,61,65,67).
What are the key properties of bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone?
bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone has a molecular weight of 949.14 g/mol, XLogP of 9.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 157173573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).