N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide

C27H35F2N9O3 — CID 69076099

IUPACN-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCC(=O)N1CC(C)N(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1C
InChIInChI=1S/C27H35F2N9O3/c1-17-16-37(24(40)14-31-23(39)13-30-3)18(2)15-36(17)22-12-21(35-8-10-41-11-9-35)33-27(34-22)38-20-7-5-4-6-19(20)32-26(38)25(28)29/h4-7,12,17-18,25,30H,8-11,13-16H2,1-3H3,(H,31,39)
InChIKeyQVQCPYHGTAOSLV-UHFFFAOYSA-N
MW571.63 g/mol
LogP1.35
Rot. Bonds8

About N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide

N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide (PubChem CID 69076099) has the molecular formula C27H35F2N9O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
PubChem CID69076099
Molecular FormulaC27H35F2N9O3
Molecular Weight571.63 g/mol
Exact Mass571.28
IUPAC NameN-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCC(=O)N1CC(C)N(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1C
InChIInChI=1S/C27H35F2N9O3/c1-17-16-37(24(40)14-31-23(39)13-30-3)18(2)15-36(17)22-12-21(35-8-10-41-11-9-35)33-27(34-22)38-20-7-5-4-6-19(20)32-26(38)25(28)29/h4-7,12,17-18,25,30H,8-11,13-16H2,1-3H3,(H,31,39)
InChIKeyQVQCPYHGTAOSLV-UHFFFAOYSA-N
XLogP1.35
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide (CID 69076099) is N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide is CNCC(=O)NCC(=O)N1CC(C)N(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1C.
What is the InChIKey of N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
The InChIKey is QVQCPYHGTAOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N9O3/c1-17-16-37(24(40)14-31-23(39)13-30-3)18(2)15-36(17)22-12-21(35-8-10-41-11-9-35)33-27(34-22)38-20-7-5-4-6-19(20)32-26(38)25(28)29/h4-7,12,17-18,25,30H,8-11,13-16H2,1-3H3,(H,31,39).
What are the key properties of N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide?
N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide has a molecular weight of 571.63 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 69076099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).