4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine

C56H63N9O2S3 — CID 87603764

About 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine

4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 87603764) has the molecular formula C56H63N9O2S3 and a molecular weight of 990.38 g/mol. Its IUPAC name is 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
• PubChem CID: 87603764
• Molecular Formula: C56H63N9O2S3
• Molecular Weight: 990.38 g/mol
• Exact Mass: 989.43
• IUPAC Name: 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2cccc(C(C)C)c2)s1.Cc1nc(C)c(-c2ccc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C)s2)s1
• InChI: InChI=1S/C30H34N4OS.C26H29N5OS2/c1-20(2)22-6-4-7-23(18-22)27-13-14-28(36-27)29-21(3)19-32-30(34-29)33-25-9-11-26(12-10-25)35-17-15-24-8-5-16-31-24;1-17-16-27-26(29-20-6-8-21(9-7-20)32-15-14-31-12-4-5-13-31)30-24(17)22-10-11-23(34-22)25-18(2)28-19(3)33-25/h4,6-7,9-14,18-20,24,31H,5,8,15-17H2,1-3H3,(H,32,33,34);6-11,16H,4-5,12-15H2,1-3H3,(H,27,29,30)
• InChIKey: XLHATQPYBGEIBZ-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 122.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.38
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine (CID 87603764) is 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2cccc(C(C)C)c2)s1.Cc1nc(C)c(-c2ccc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C)s2)s1.

What is the InChIKey of 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?

The InChIKey is XLHATQPYBGEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS.C26H29N5OS2/c1-20(2)22-6-4-7-23(18-22)27-13-14-28(36-27)29-21(3)19-32-30(34-29)33-25-9-11-26(12-10-25)35-17-15-24-8-5-16-31-24;1-17-16-27-26(29-20-6-8-21(9-7-20)32-15-14-31-12-4-5-13-31)30-24(17)22-10-11-23(34-22)25-18(2)28-19(3)33-25/h4,6-7,9-14,18-20,24,31H,5,8,15-17H2,1-3H3,(H,32,33,34);6-11,16H,4-5,12-15H2,1-3H3,(H,27,29,30).

What are the key properties of 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?

4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 990.38 g/mol, XLogP of 14.04, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-propan-2-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 87603764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).