2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide

C32H38F3N9O — CID 134564818

IUPAC2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide
SMILESCN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5nc(NC6CCNCC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H38F3N9O/c1-42-11-13-44(14-12-42)20-23-4-3-21(15-26(23)32(33,34)35)16-30(45)40-29-18-28(43(2)41-29)22-5-6-27-24(17-22)19-37-31(39-27)38-25-7-9-36-10-8-25/h3-6,15,17-19,25,36H,7-14,16,20H2,1-2H3,(H,37,38,39)(H,40,41,45)
InChIKeyWDUNXLOGRQCERE-UHFFFAOYSA-N
MW621.71 g/mol
LogP4.14
Rot. Bonds8

About 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide

2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide (PubChem CID 134564818) has the molecular formula C32H38F3N9O and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide
PubChem CID134564818
Molecular FormulaC32H38F3N9O
Molecular Weight621.71 g/mol
Exact Mass621.32
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide
SMILESCN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5nc(NC6CCNCC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H38F3N9O/c1-42-11-13-44(14-12-42)20-23-4-3-21(15-26(23)32(33,34)35)16-30(45)40-29-18-28(43(2)41-29)22-5-6-27-24(17-22)19-37-31(39-27)38-25-7-9-36-10-8-25/h3-6,15,17-19,25,36H,7-14,16,20H2,1-2H3,(H,37,38,39)(H,40,41,45)
InChIKeyWDUNXLOGRQCERE-UHFFFAOYSA-N
XLogP4.14
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide (CID 134564818) is 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide is CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4ccc5nc(NC6CCNCC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide?
The InChIKey is WDUNXLOGRQCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N9O/c1-42-11-13-44(14-12-42)20-23-4-3-21(15-26(23)32(33,34)35)16-30(45)40-29-18-28(43(2)41-29)22-5-6-27-24(17-22)19-37-31(39-27)38-25-7-9-36-10-8-25/h3-6,15,17-19,25,36H,7-14,16,20H2,1-2H3,(H,37,38,39)(H,40,41,45).
What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide?
2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide has a molecular weight of 621.71 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 134564818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).