US8653087, III-13

C25H21ClF3N7O2 — CID 68035628

IUPAC4-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCOC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)NC3=NC=NC4=CN=C(N=C43)N5CCCC5)C(F)(F)F
InChIInChI=1S/C25H21ClF3N7O2/c1-38-20-7-5-15(11-16(20)25(27,28)29)33-23(37)14-4-6-17(26)18(10-14)34-22-21-19(31-13-32-22)12-30-24(35-21)36-8-2-3-9-36/h4-7,10-13H,2-3,8-9H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyIRQSZIVJQUOCKK-UHFFFAOYSA-N
MW543.90 g/mol
LogP5.00
Rot. Bonds6

About US8653087, III-13

US8653087, III-13 (PubChem CID 68035628) has the molecular formula C25H21ClF3N7O2 and a molecular weight of 543.90 g/mol. Its IUPAC name is 4-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameUS8653087, III-13
PubChem CID68035628
Molecular FormulaC25H21ClF3N7O2
Molecular Weight543.90 g/mol
Exact Mass543.14
IUPAC Name4-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCOC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)NC3=NC=NC4=CN=C(N=C43)N5CCCC5)C(F)(F)F
InChIInChI=1S/C25H21ClF3N7O2/c1-38-20-7-5-15(11-16(20)25(27,28)29)33-23(37)14-4-6-17(26)18(10-14)34-22-21-19(31-13-32-22)12-30-24(35-21)36-8-2-3-9-36/h4-7,10-13H,2-3,8-9H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyIRQSZIVJQUOCKK-UHFFFAOYSA-N
XLogP5.00
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity805

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of US8653087, III-13?
The IUPAC name of US8653087, III-13 (CID 68035628) is 4-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for US8653087, III-13?
The canonical SMILES for US8653087, III-13 is COC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)NC3=NC=NC4=CN=C(N=C43)N5CCCC5)C(F)(F)F.
What is the InChIKey of US8653087, III-13?
The InChIKey is IRQSZIVJQUOCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O2/c1-38-20-7-5-15(11-16(20)25(27,28)29)33-23(37)14-4-6-17(26)18(10-14)34-22-21-19(31-13-32-22)12-30-24(35-21)36-8-2-3-9-36/h4-7,10-13H,2-3,8-9H2,1H3,(H,33,37)(H,31,32,34).
What are the key properties of US8653087, III-13?
US8653087, III-13 has a molecular weight of 543.90 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US8653087, III-13 is sourced from PubChem (CID 68035628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).