4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide

C36H43FN8O3 — CID 123861072

IUPAC4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
SMILES[H]/N=C/c1cc(C(C)(C)C)cc(F)c1C(=O)N(C)c1cccc(-c2cc(Nc3ccc(CN4CCN(C)CC4)nc3)c(=O)n(C)n2)c1CO
InChIInChI=1S/C36H43FN8O3/c1-36(2,3)24-16-23(19-38)33(29(37)17-24)35(48)43(5)32-9-7-8-27(28(32)22-46)30-18-31(34(47)44(6)41-30)40-25-10-11-26(39-20-25)21-45-14-12-42(4)13-15-45/h7-11,16-20,38,40,46H,12-15,21-22H2,1-6H3/b38-19+
InChIKeyCGZPJKQAGVXJHL-OEPDXVHDSA-N
MW654.79 g/mol
LogP4.54
Rot. Bonds9

About 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide

4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide (PubChem CID 123861072) has the molecular formula C36H43FN8O3 and a molecular weight of 654.79 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
PubChem CID123861072
Molecular FormulaC36H43FN8O3
Molecular Weight654.79 g/mol
Exact Mass654.34
IUPAC Name4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
SMILES[H]/N=C/c1cc(C(C)(C)C)cc(F)c1C(=O)N(C)c1cccc(-c2cc(Nc3ccc(CN4CCN(C)CC4)nc3)c(=O)n(C)n2)c1CO
InChIInChI=1S/C36H43FN8O3/c1-36(2,3)24-16-23(19-38)33(29(37)17-24)35(48)43(5)32-9-7-8-27(28(32)22-46)30-18-31(34(47)44(6)41-30)40-25-10-11-26(39-20-25)21-45-14-12-42(4)13-15-45/h7-11,16-20,38,40,46H,12-15,21-22H2,1-6H3/b38-19+
InChIKeyCGZPJKQAGVXJHL-OEPDXVHDSA-N
XLogP4.54
TPSA130.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

RN486
CID 46908026
6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile
CID 46908706
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
CID 46909487
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 44554064
6-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46908220
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 46908221
6-Cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342499
2-[3-[5-[[5-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 86342500
6-Cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 86342680
2-[8-Fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-4-ium-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
CID 117072226

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?
The IUPAC name of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide (CID 123861072) is 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide.
What is the SMILES notation for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?
The canonical SMILES for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide is [H]/N=C/c1cc(C(C)(C)C)cc(F)c1C(=O)N(C)c1cccc(-c2cc(Nc3ccc(CN4CCN(C)CC4)nc3)c(=O)n(C)n2)c1CO.
What is the InChIKey of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?
The InChIKey is CGZPJKQAGVXJHL-OEPDXVHDSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-36(2,3)24-16-23(19-38)33(29(37)17-24)35(48)43(5)32-9-7-8-27(28(32)22-46)30-18-31(34(47)44(6)41-30)40-25-10-11-26(39-20-25)21-45-14-12-42(4)13-15-45/h7-11,16-20,38,40,46H,12-15,21-22H2,1-6H3/b38-19+.
What are the key properties of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?
4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide has a molecular weight of 654.79 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide is sourced from PubChem (CID 123861072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).