N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

C33H38F3N9O4 — CID 155152319

IUPACN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCCO)nc3-c3ccc4ccoc4c3)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C33H38F3N9O4/c1-5-27(47)38-23-18-24(31(49-19-33(34,35)36)43-30(23)45(4)14-13-44(2)3)40-32-37-12-10-22(39-32)29-28(41-26(42-29)7-6-15-46)21-9-8-20-11-16-48-25(20)17-21/h8-12,16-18,46H,5-7,13-15,19H2,1-4H3,(H,38,47)(H,41,42)(H,37,39,40)
InChIKeySIPBFTWCBQWDNS-UHFFFAOYSA-N
MW681.72 g/mol
LogP5.63
Rot. Bonds15

About N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 155152319) has the molecular formula C33H38F3N9O4 and a molecular weight of 681.72 g/mol. Its IUPAC name is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
PubChem CID155152319
Molecular FormulaC33H38F3N9O4
Molecular Weight681.72 g/mol
Exact Mass681.30
IUPAC NameN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCCO)nc3-c3ccc4ccoc4c3)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C33H38F3N9O4/c1-5-27(47)38-23-18-24(31(49-19-33(34,35)36)43-30(23)45(4)14-13-44(2)3)40-32-37-12-10-22(39-32)29-28(41-26(42-29)7-6-15-46)21-9-8-20-11-16-48-25(20)17-21/h8-12,16-18,46H,5-7,13-15,19H2,1-4H3,(H,38,47)(H,41,42)(H,37,39,40)
InChIKeySIPBFTWCBQWDNS-UHFFFAOYSA-N
XLogP5.63
TPSA157.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 155152319) is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The canonical SMILES for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCCO)nc3-c3ccc4ccoc4c3)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The InChIKey is SIPBFTWCBQWDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O4/c1-5-27(47)38-23-18-24(31(49-19-33(34,35)36)43-30(23)45(4)14-13-44(2)3)40-32-37-12-10-22(39-32)29-28(41-26(42-29)7-6-15-46)21-9-8-20-11-16-48-25(20)17-21/h8-12,16-18,46H,5-7,13-15,19H2,1-4H3,(H,38,47)(H,41,42)(H,37,39,40).
What are the key properties of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 681.72 g/mol, XLogP of 5.63, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 155152319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).