5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide

C30H38N8O3 — CID 58973152

IUPAC5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc(C(C)(C)C)cc2C)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H38N8O3/c1-20-6-7-22(35-28(39)27-21(2)16-24(41-27)30(3,4)5)17-23(20)36-29-32-9-11-38(29)26-18-25(33-19-34-26)31-8-10-37-12-14-40-15-13-37/h6-7,9,11,16-19H,8,10,12-15H2,1-5H3,(H,32,36)(H,35,39)(H,31,33,34)
InChIKeyCVXSKBSVKYKQFC-UHFFFAOYSA-N
MW558.69 g/mol
LogP4.91
Rot. Bonds9

About 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide

5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide (PubChem CID 58973152) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide
PubChem CID58973152
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc(C(C)(C)C)cc2C)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H38N8O3/c1-20-6-7-22(35-28(39)27-21(2)16-24(41-27)30(3,4)5)17-23(20)36-29-32-9-11-38(29)26-18-25(33-19-34-26)31-8-10-37-12-14-40-15-13-37/h6-7,9,11,16-19H,8,10,12-15H2,1-5H3,(H,32,36)(H,35,39)(H,31,33,34)
InChIKeyCVXSKBSVKYKQFC-UHFFFAOYSA-N
XLogP4.91
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide (CID 58973152) is 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2oc(C(C)(C)C)cc2C)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide?
The InChIKey is CVXSKBSVKYKQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-20-6-7-22(35-28(39)27-21(2)16-24(41-27)30(3,4)5)17-23(20)36-29-32-9-11-38(29)26-18-25(33-19-34-26)31-8-10-37-12-14-40-15-13-37/h6-7,9,11,16-19H,8,10,12-15H2,1-5H3,(H,32,36)(H,35,39)(H,31,33,34).
What are the key properties of 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide?
5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide has a molecular weight of 558.69 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 58973152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).