(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one

C50H67ClF2N12O4 — CID 159330796

About (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one

(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 159330796) has the molecular formula C50H67ClF2N12O4 and a molecular weight of 973.61 g/mol. Its IUPAC name is (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one
• PubChem CID: 159330796
• Molecular Formula: C50H67ClF2N12O4
• Molecular Weight: 973.61 g/mol
• Exact Mass: 972.51
• IUPAC Name: (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one
• SMILES: CC1(C)C[C@H](Nc2nc(Cl)ncc2F)C[C@@H]2CCCN21.CN1C(=O)C(C)(C)Oc2ccc(N)cc21.CN1C(=O)C(C)(C)Oc2ccc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)cc21
• InChI: InChI=1S/C25H33FN6O2.C14H20ClFN4.C11H14N2O2/c1-24(2)13-16(11-17-7-6-10-32(17)24)28-21-18(26)14-27-23(30-21)29-15-8-9-20-19(12-15)31(5)22(33)25(3,4)34-20;1-14(2)7-9(6-10-4-3-5-20(10)14)18-12-11(16)8-17-13(15)19-12;1-11(2)10(14)13(3)8-6-7(12)4-5-9(8)15-11/h8-9,12,14,16-17H,6-7,10-11,13H2,1-5H3,(H2,27,28,29,30);8-10H,3-7H2,1-2H3,(H,17,18,19);4-6H,12H2,1-3H3/t16-,17+;9-,10+;/m11./s1
• InChIKey: LEYIUEGVMMXJQD-NUFSZOSUSA-N
• XLogP: 8.80
• TPSA: 179.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.61
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one?

The IUPAC name of (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 159330796) is (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one.

What is the SMILES notation for (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one?

The canonical SMILES for (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one is CC1(C)C[C@H](Nc2nc(Cl)ncc2F)C[C@@H]2CCCN21.CN1C(=O)C(C)(C)Oc2ccc(N)cc21.CN1C(=O)C(C)(C)Oc2ccc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)cc21.

What is the InChIKey of (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one?

The InChIKey is LEYIUEGVMMXJQD-NUFSZOSUSA-N. The full InChI is InChI=1S/C25H33FN6O2.C14H20ClFN4.C11H14N2O2/c1-24(2)13-16(11-17-7-6-10-32(17)24)28-21-18(26)14-27-23(30-21)29-15-8-9-20-19(12-15)31(5)22(33)25(3,4)34-20;1-14(2)7-9(6-10-4-3-5-20(10)14)18-12-11(16)8-17-13(15)19-12;1-11(2)10(14)13(3)8-6-7(12)4-5-9(8)15-11/h8-9,12,14,16-17H,6-7,10-11,13H2,1-5H3,(H2,27,28,29,30);8-10H,3-7H2,1-2H3,(H,17,18,19);4-6H,12H2,1-3H3/t16-,17+;9-,10+;/m11./s1.

What are the key properties of (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one?

(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 973.61 g/mol, XLogP of 8.80, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 159330796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).