tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

C63H75F3N14O4S2 — CID 159591809

About tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 159591809) has the molecular formula C63H75F3N14O4S2 and a molecular weight of 1213.51 g/mol. Its IUPAC name is tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159591809
• Molecular Formula: C63H75F3N14O4S2
• Molecular Weight: 1213.51 g/mol
• Exact Mass: 1212.55
• IUPAC Name: tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: C[C@H]1CCCN1c1cccc(Nc2nc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc3scnc23)c1.C[C@H]1CCCN1c1cccc(Nc2nc(-c3cccc(CNC4CCNCC4)c3)nc3scnc23)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H41N7O2S.C28H33N7S.C2HF3O2/c1-22-8-7-15-40(22)27-12-6-11-26(19-27)36-30-28-31(43-21-35-28)38-29(37-30)24-10-5-9-23(18-24)20-34-25-13-16-39(17-14-25)32(41)42-33(2,3)4;1-19-5-4-14-35(19)24-9-3-8-23(16-24)32-27-25-28(36-18-31-25)34-26(33-27)21-7-2-6-20(15-21)17-30-22-10-12-29-13-11-22;3-2(4,5)1(6)7/h5-6,9-12,18-19,21-22,25,34H,7-8,13-17,20H2,1-4H3,(H,36,37,38);2-3,6-9,15-16,18-19,22,29-30H,4-5,10-14,17H2,1H3,(H,32,33,34);(H,6,7)/t22-;19-;/m00./s1
• InChIKey: QBHHHSDIAKWFME-INICSDFJSA-N
• XLogP: 12.94
• TPSA: 210.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.51
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (CID 159591809) is tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is C[C@H]1CCCN1c1cccc(Nc2nc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc3scnc23)c1.C[C@H]1CCCN1c1cccc(Nc2nc(-c3cccc(CNC4CCNCC4)c3)nc3scnc23)c1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is QBHHHSDIAKWFME-INICSDFJSA-N. The full InChI is InChI=1S/C33H41N7O2S.C28H33N7S.C2HF3O2/c1-22-8-7-15-40(22)27-12-6-11-26(19-27)36-30-28-31(43-21-35-28)38-29(37-30)24-10-5-9-23(18-24)20-34-25-13-16-39(17-14-25)32(41)42-33(2,3)4;1-19-5-4-14-35(19)24-9-3-8-23(16-24)32-27-25-28(36-18-31-25)34-26(33-27)21-7-2-6-20(15-21)17-30-22-10-12-29-13-11-22;3-2(4,5)1(6)7/h5-6,9-12,18-19,21-22,25,34H,7-8,13-17,20H2,1-4H3,(H,36,37,38);2-3,6-9,15-16,18-19,22,29-30H,4-5,10-14,17H2,1H3,(H,32,33,34);(H,6,7)/t22-;19-;/m00./s1.

What are the key properties of tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1213.51 g/mol, XLogP of 12.94, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[7-[3-[(2S)-2-methylpyrrolidin-1-yl]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]phenyl]methylamino]piperidine-1-carboxylate;N-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-[3-[(piperidin-4-ylamino)methyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159591809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).