2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

C50H58F2N8O4 — CID 167112986

About 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (PubChem CID 167112986) has the molecular formula C50H58F2N8O4 and a molecular weight of 873.06 g/mol. Its IUPAC name is 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
• PubChem CID: 167112986
• Molecular Formula: C50H58F2N8O4
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.45
• IUPAC Name: 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
• SMILES: Cc1cccc2cccc(C3Cc4nc(OC(C)CN(C)c5ccc(C6Cc7nc(OC[C@@H]8CC(F)(F)CN8C)nc(N(C)C)c7CO6)c6c(C)cccc56)nc(N(C)C)c4CO3)c12
• InChI: InChI=1S/C50H58F2N8O4/c1-29-13-10-15-32-16-12-18-35(44(29)32)42-22-40-38(27-61-42)47(58(6)7)56-49(54-40)64-31(3)24-59(8)41-20-19-36(45-30(2)14-11-17-34(41)45)43-21-39-37(26-62-43)46(57(4)5)55-48(53-39)63-25-33-23-50(51,52)28-60(33)9/h10-20,31,33,42-43H,21-28H2,1-9H3/t31?,33-,42?,43?/m0/s1
• InChIKey: IWDXBDUGDIGAOE-XBJAWOLUSA-N
• XLogP: 8.57
• TPSA: 101.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (CID 167112986) is 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is Cc1cccc2cccc(C3Cc4nc(OC(C)CN(C)c5ccc(C6Cc7nc(OC[C@@H]8CC(F)(F)CN8C)nc(N(C)C)c7CO6)c6c(C)cccc56)nc(N(C)C)c4CO3)c12.

What is the InChIKey of 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?

The InChIKey is IWDXBDUGDIGAOE-XBJAWOLUSA-N. The full InChI is InChI=1S/C50H58F2N8O4/c1-29-13-10-15-32-16-12-18-35(44(29)32)42-22-40-38(27-61-42)47(58(6)7)56-49(54-40)64-31(3)24-59(8)41-20-19-36(45-30(2)14-11-17-34(41)45)43-21-39-37(26-62-43)46(57(4)5)55-48(53-39)63-25-33-23-50(51,52)28-60(33)9/h10-20,31,33,42-43H,21-28H2,1-9H3/t31?,33-,42?,43?/m0/s1.

What are the key properties of 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?

2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine has a molecular weight of 873.06 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-(dimethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-methylamino]propan-2-yloxy]-N,N-dimethyl-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167112986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).