N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155851177

About N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851177) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851177
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CCOCC1c1nccc(NCC2CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-12-15(24-11-20-12)9-22-6-7-23-10-14(22)17-18-5-4-16(21-17)19-8-13-2-3-13;2*3-2(4,5)1(6)7/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,18,19,21);2*(H,6,7)
• InChIKey: NSPRKUSCPKHAGH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155851177) is N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCOCC1c1nccc(NCC2CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NSPRKUSCPKHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-12-15(24-11-20-12)9-22-6-7-23-10-14(22)17-18-5-4-16(21-17)19-8-13-2-3-13;2*3-2(4,5)1(6)7/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,18,19,21);2*(H,6,7).

What are the key properties of N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).