4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C28H26F3N9OS — CID 170186249

About 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 170186249) has the molecular formula C28H26F3N9OS and a molecular weight of 593.64 g/mol. Its IUPAC name is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 170186249
• Molecular Formula: C28H26F3N9OS
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3ncc4c(N5CCn6ccnc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C28H26F3N9OS/c29-15-10-28(4-1-6-40(28)12-15)14-41-27-36-22-17(25(37-27)39-9-8-38-7-5-33-19(38)13-39)11-34-21(20(22)31)16-2-3-18(30)24-23(16)35-26(32)42-24/h2-3,5,7,11,15H,1,4,6,8-10,12-14H2,(H2,32,35)/t15-,28+/m1/s1
• InChIKey: PITQSKOIDYIDOT-JMGYQRAPSA-N
• XLogP: 4.33
• TPSA: 111.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 170186249) is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3ncc4c(N5CCn6ccnc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is PITQSKOIDYIDOT-JMGYQRAPSA-N. The full InChI is InChI=1S/C28H26F3N9OS/c29-15-10-28(4-1-6-40(28)12-15)14-41-27-36-22-17(25(37-27)39-9-8-38-7-5-33-19(38)13-39)11-34-21(20(22)31)16-2-3-18(30)24-23(16)35-26(32)42-24/h2-3,5,7,11,15H,1,4,6,8-10,12-14H2,(H2,32,35)/t15-,28+/m1/s1.

What are the key properties of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 593.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170186249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).