3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C38H35F3N6O3 — CID 146556352

IUPAC3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccoc3)cc2)nc2ccn(C)c12
InChIInChI=1S/C38H35F3N6O3/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)50-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-49-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48)
InChIKeyUZZGKLSKJFGYJW-UHFFFAOYSA-N
MW680.73 g/mol
LogP8.01
Rot. Bonds8

About 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556352) has the molecular formula C38H35F3N6O3 and a molecular weight of 680.73 g/mol. Its IUPAC name is 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556352
Molecular FormulaC38H35F3N6O3
Molecular Weight680.73 g/mol
Exact Mass680.27
IUPAC Name3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccoc3)cc2)nc2ccn(C)c12
InChIInChI=1S/C38H35F3N6O3/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)50-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-49-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48)
InChIKeyUZZGKLSKJFGYJW-UHFFFAOYSA-N
XLogP8.01
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556352) is 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccoc3)cc2)nc2ccn(C)c12.
What is the InChIKey of 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UZZGKLSKJFGYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O3/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)50-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-49-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48).
What are the key properties of 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 680.73 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(furan-3-yl)phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).