N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C29H32N6O3S — CID 143567389

About N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 143567389) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 143567389
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(CC#C[C@@H]4COC(C)(C)O4)C3)n2)c1
• InChI: InChI=1S/C29H32N6O3S/c1-29(2)37-19-23(38-29)10-6-14-34-13-5-8-21(18-34)31-27-30-12-11-24(32-27)26-25(33-28-35(26)15-16-39-28)20-7-4-9-22(17-20)36-3/h4,7,9,11-12,15-17,21,23H,5,8,13-14,18-19H2,1-3H3,(H,30,31,32)/t21-,23-/m1/s1
• InChIKey: JTVXSUPHYIDLEU-FYYLOGMGSA-N
• XLogP: 4.56
• TPSA: 86.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 143567389) is N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(CC#C[C@@H]4COC(C)(C)O4)C3)n2)c1.

What is the InChIKey of N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is JTVXSUPHYIDLEU-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-29(2)37-19-23(38-29)10-6-14-34-13-5-8-21(18-34)31-27-30-12-11-24(32-27)26-25(33-28-35(26)15-16-39-28)20-7-4-9-22(17-20)36-3/h4,7,9,11-12,15-17,21,23H,5,8,13-14,18-19H2,1-3H3,(H,30,31,32)/t21-,23-/m1/s1.

What are the key properties of N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?

N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 544.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143567389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).