2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C44H46F3N9O2S — CID 137431974

IUPAC2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc2c1oc1cc(CCc3nc(NC4CC4)c4oc5cccc(C(C)CCNc6nc(CC(F)(F)F)nc7sc(C)cc67)c5c4n3)ccc12
InChIInChI=1S/C44H46F3N9O2S/c1-5-7-18-48-41-38-36(51-32(6-2)53-41)28-15-11-25(21-31(28)58-38)12-16-33-52-37-35-27(9-8-10-30(35)57-39(37)42(54-33)50-26-13-14-26)23(3)17-19-49-40-29-20-24(4)59-43(29)56-34(55-40)22-44(45,46)47/h8-11,15,20-21,23,26H,5-7,12-14,16-19,22H2,1-4H3,(H,48,51,53)(H,49,55,56)(H,50,52,54)
InChIKeyGDQBKCBSQLGLPU-UHFFFAOYSA-N
MW821.97 g/mol
LogP11.22
Rot. Bonds16

About 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 137431974) has the molecular formula C44H46F3N9O2S and a molecular weight of 821.97 g/mol. Its IUPAC name is 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID137431974
Molecular FormulaC44H46F3N9O2S
Molecular Weight821.97 g/mol
Exact Mass821.34
IUPAC Name2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(CC)nc2c1oc1cc(CCc3nc(NC4CC4)c4oc5cccc(C(C)CCNc6nc(CC(F)(F)F)nc7sc(C)cc67)c5c4n3)ccc12
InChIInChI=1S/C44H46F3N9O2S/c1-5-7-18-48-41-38-36(51-32(6-2)53-41)28-15-11-25(21-31(28)58-38)12-16-33-52-37-35-27(9-8-10-30(35)57-39(37)42(54-33)50-26-13-14-26)23(3)17-19-49-40-29-20-24(4)59-43(29)56-34(55-40)22-44(45,46)47/h8-11,15,20-21,23,26H,5-7,12-14,16-19,22H2,1-4H3,(H,48,51,53)(H,49,55,56)(H,50,52,54)
InChIKeyGDQBKCBSQLGLPU-UHFFFAOYSA-N
XLogP11.22
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.97
LogP ≤ 511.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 137431974) is 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is CCCCNc1nc(CC)nc2c1oc1cc(CCc3nc(NC4CC4)c4oc5cccc(C(C)CCNc6nc(CC(F)(F)F)nc7sc(C)cc67)c5c4n3)ccc12.
What is the InChIKey of 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is GDQBKCBSQLGLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N9O2S/c1-5-7-18-48-41-38-36(51-32(6-2)53-41)28-15-11-25(21-31(28)58-38)12-16-33-52-37-35-27(9-8-10-30(35)57-39(37)42(54-33)50-26-13-14-26)23(3)17-19-49-40-29-20-24(4)59-43(29)56-34(55-40)22-44(45,46)47/h8-11,15,20-21,23,26H,5-7,12-14,16-19,22H2,1-4H3,(H,48,51,53)(H,49,55,56)(H,50,52,54).
What are the key properties of 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 821.97 g/mol, XLogP of 11.22, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(butylamino)-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-7-yl]ethyl]-N-cyclopropyl-9-[4-[[6-methyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 137431974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).