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

C30H36N8O2S — CID 24742435

IUPAC5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H36N8O2S/c1-20-5-6-21(36-29(39)25-7-8-26(41-25)30(2,3)4)15-23(20)37-28-22(17-31-18-35-28)24-16-27(34-19-33-24)32-9-10-38-11-13-40-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,36,39)(H,31,35,37)(H,32,33,34)
InChIKeyZLAYNMMROYFLEO-UHFFFAOYSA-N
MW572.74 g/mol
LogP5.34
Rot. Bonds9

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

5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 24742435) has the molecular formula C30H36N8O2S and a molecular weight of 572.74 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide
PubChem CID24742435
Molecular FormulaC30H36N8O2S
Molecular Weight572.74 g/mol
Exact Mass572.27
IUPAC Name5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C30H36N8O2S/c1-20-5-6-21(36-29(39)25-7-8-26(41-25)30(2,3)4)15-23(20)37-28-22(17-31-18-35-28)24-16-27(34-19-33-24)32-9-10-38-11-13-40-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,36,39)(H,31,35,37)(H,32,33,34)
InChIKeyZLAYNMMROYFLEO-UHFFFAOYSA-N
XLogP5.34
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide (CID 24742435) is 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1ncncc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is ZLAYNMMROYFLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2S/c1-20-5-6-21(36-29(39)25-7-8-26(41-25)30(2,3)4)15-23(20)37-28-22(17-31-18-35-28)24-16-27(34-19-33-24)32-9-10-38-11-13-40-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,36,39)(H,31,35,37)(H,32,33,34).
What are the key properties of 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide?
5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 572.74 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 24742435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).