N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide

C32H39N9O5S — CID 72549326

IUPACN,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(CN5CCN(S(C)(=O)=O)CC5)cn4n3)cc2)cc1
InChIInChI=1S/C32H39N9O5S/c1-37(2)31(42)25-6-10-27(11-7-25)34-32(43)33-26-8-4-24(5-9-26)29-35-30(39-16-18-46-19-17-39)28-20-23(22-41(28)36-29)21-38-12-14-40(15-13-38)47(3,44)45/h4-11,20,22H,12-19,21H2,1-3H3,(H2,33,34,43)
InChIKeyPJHFDUVFAPTIMP-UHFFFAOYSA-N
MW661.79 g/mol
LogP2.66
Rot. Bonds8

About N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide

N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 72549326) has the molecular formula C32H39N9O5S and a molecular weight of 661.79 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide
PubChem CID72549326
Molecular FormulaC32H39N9O5S
Molecular Weight661.79 g/mol
Exact Mass661.28
IUPAC NameN,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(CN5CCN(S(C)(=O)=O)CC5)cn4n3)cc2)cc1
InChIInChI=1S/C32H39N9O5S/c1-37(2)31(42)25-6-10-27(11-7-25)34-32(43)33-26-8-4-24(5-9-26)29-35-30(39-16-18-46-19-17-39)28-20-23(22-41(28)36-29)21-38-12-14-40(15-13-38)47(3,44)45/h4-11,20,22H,12-19,21H2,1-3H3,(H2,33,34,43)
InChIKeyPJHFDUVFAPTIMP-UHFFFAOYSA-N
XLogP2.66
TPSA144.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide with MolForge

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Related Compounds

Pf-00489791
CID 11465695
Pki-402
CID 44187953
5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24764438
GSK-3|A inhibitor 13
CID 134551592
N-[2-(dimethylamino)ethyl]-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)benzamide
CID 44187952
N-ethyl-4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
CID 44188322
4-{3-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-ureido}-benzamide
CID 44189192
4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449750
N-ethyl-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449982
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44450009
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzamide
CID 44819201

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 72549326) is N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(CN5CCN(S(C)(=O)=O)CC5)cn4n3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide?
The InChIKey is PJHFDUVFAPTIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O5S/c1-37(2)31(42)25-6-10-27(11-7-25)34-32(43)33-26-8-4-24(5-9-26)29-35-30(39-16-18-46-19-17-39)28-20-23(22-41(28)36-29)21-38-12-14-40(15-13-38)47(3,44)45/h4-11,20,22H,12-19,21H2,1-3H3,(H2,33,34,43).
What are the key properties of N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide?
N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 661.79 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 72549326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).