(3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

C31H39N7O4 — CID 178044130

About (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine

(3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (PubChem CID 178044130) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

Molecular Properties

• Compound Name: (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• PubChem CID: 178044130
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine
• SMILES: C=Nc1c(N)ccc2c1[C@]1(CCCc3c(-c4nc(O[C@@H]5CNCOC5)cc(O[C@@H](C)[C@@H]5CCCN5C)n4)noc31)CC2
• InChI: InChI=1S/C31H39N7O4/c1-18(23-7-5-13-38(23)3)40-24-14-25(41-20-15-34-17-39-16-20)36-30(35-24)27-21-6-4-11-31(29(21)42-37-27)12-10-19-8-9-22(32)28(33-2)26(19)31/h8-9,14,18,20,23,34H,2,4-7,10-13,15-17,32H2,1,3H3/t18-,20+,23-,31-/m0/s1
• InChIKey: KYWUYUKTVQRPQM-DROABEPISA-N
• XLogP: 3.80
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The IUPAC name of (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine (CID 178044130) is (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine.

What is the SMILES notation for (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The canonical SMILES for (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is C=Nc1c(N)ccc2c1[C@]1(CCCc3c(-c4nc(O[C@@H]5CNCOC5)cc(O[C@@H](C)[C@@H]5CCCN5C)n4)noc31)CC2.

What is the InChIKey of (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

The InChIKey is KYWUYUKTVQRPQM-DROABEPISA-N. The full InChI is InChI=1S/C31H39N7O4/c1-18(23-7-5-13-38(23)3)40-24-14-25(41-20-15-34-17-39-16-20)36-30(35-24)27-21-6-4-11-31(29(21)42-37-27)12-10-19-8-9-22(32)28(33-2)26(19)31/h8-9,14,18,20,23,34H,2,4-7,10-13,15-17,32H2,1,3H3/t18-,20+,23-,31-/m0/s1.

What are the key properties of (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine?

(3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine has a molecular weight of 573.70 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(methylideneamino)-3'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[[(5R)-1,3-oxazinan-5-yl]oxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-5-amine is sourced from PubChem (CID 178044130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).