tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

C39H48N12O2S2 — CID 167569291

About tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine

tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 167569291) has the molecular formula C39H48N12O2S2 and a molecular weight of 781.03 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 167569291
• Molecular Formula: C39H48N12O2S2
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.35
• IUPAC Name: tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
• SMILES: Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCNC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C22H28N6O2S.C17H20N6S/c1-15-26-17(13-20-25-14-18(31-20)16-6-8-23-9-7-16)12-19(27-15)28(5)11-10-24-21(29)30-22(2,3)4;1-12-21-14(9-16(22-12)23(2)8-5-18)10-17-20-11-15(24-17)13-3-6-19-7-4-13/h6-9,12,14H,10-11,13H2,1-5H3,(H,24,29);3-4,6-7,9,11H,5,8,10,18H2,1-2H3
• InChIKey: FRPLDWFGSVPVQL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 173.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The IUPAC name of tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine (CID 167569291) is tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine.

What is the SMILES notation for tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The canonical SMILES for tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCN)n1.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(N(C)CCNC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is FRPLDWFGSVPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S.C17H20N6S/c1-15-26-17(13-20-25-14-18(31-20)16-6-8-23-9-7-16)12-19(27-15)28(5)11-10-24-21(29)30-22(2,3)4;1-12-21-14(9-16(22-12)23(2)8-5-18)10-17-20-11-15(24-17)13-3-6-19-7-4-13/h6-9,12,14H,10-11,13H2,1-5H3,(H,24,29);3-4,6-7,9,11H,5,8,10,18H2,1-2H3.

What are the key properties of tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine?

tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 781.03 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;N'-methyl-N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 167569291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).