N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine

C24H27F2N9O3S — CID 66854058

IUPACN-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CN3CCOCC3)s2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H27F2N9O3S/c1-36-16-4-2-3-15-19(16)29-21(20(25)26)35(15)24-31-22(30-23(32-24)34-7-11-38-12-8-34)28-17-13-27-18(39-17)14-33-5-9-37-10-6-33/h2-4,13,20H,5-12,14H2,1H3,(H,28,30,31,32)
InChIKeyIXKGGQSNTFQSIO-UHFFFAOYSA-N
MW559.60 g/mol
LogP3.03
Rot. Bonds8

About N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine

N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine (PubChem CID 66854058) has the molecular formula C24H27F2N9O3S and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine
PubChem CID66854058
Molecular FormulaC24H27F2N9O3S
Molecular Weight559.60 g/mol
Exact Mass559.19
IUPAC NameN-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CN3CCOCC3)s2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H27F2N9O3S/c1-36-16-4-2-3-15-19(16)29-21(20(25)26)35(15)24-31-22(30-23(32-24)34-7-11-38-12-8-34)28-17-13-27-18(39-17)14-33-5-9-37-10-6-33/h2-4,13,20H,5-12,14H2,1H3,(H,28,30,31,32)
InChIKeyIXKGGQSNTFQSIO-UHFFFAOYSA-N
XLogP3.03
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine?
The IUPAC name of N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine (CID 66854058) is N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine.
What is the SMILES notation for N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine?
The canonical SMILES for N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CN3CCOCC3)s2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine?
The InChIKey is IXKGGQSNTFQSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N9O3S/c1-36-16-4-2-3-15-19(16)29-21(20(25)26)35(15)24-31-22(30-23(32-24)34-7-11-38-12-8-34)28-17-13-27-18(39-17)14-33-5-9-37-10-6-33/h2-4,13,20H,5-12,14H2,1H3,(H,28,30,31,32).
What are the key properties of N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine?
N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine has a molecular weight of 559.60 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-(morpholin-4-ylmethyl)-1,3-thiazol-5-amine is sourced from PubChem (CID 66854058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).