5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one

C50H57Cl4N13O4 — CID 165029966

About 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one

5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one (PubChem CID 165029966) has the molecular formula C50H57Cl4N13O4 and a molecular weight of 1045.90 g/mol. Its IUPAC name is 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one
• PubChem CID: 165029966
• Molecular Formula: C50H57Cl4N13O4
• Molecular Weight: 1045.90 g/mol
• Exact Mass: 1043.34
• IUPAC Name: 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one
• SMILES: C[C@@H]1OCC2(CCN(c3nc4c(c(-c5cc(N)nc(Cl)c5Cl)cn4Cc4ccccc4)c(=O)n3C)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(N)nc(Cl)c3Cl)=CC4)CC2)[C@@H]1N
• InChI: InChI=1S/C28H31Cl2N7O2.C22H26Cl2N6O2/c1-16-23(32)28(15-39-16)8-10-36(11-9-28)27-34-25-21(26(38)35(27)2)19(18-12-20(31)33-24(30)22(18)29)14-37(25)13-17-6-4-3-5-7-17;1-11-18(26)22(10-32-11)5-7-30(8-6-22)21-27-14-4-3-12(16(14)20(31)29(21)2)13-9-15(25)28-19(24)17(13)23/h3-7,12,14,16,23H,8-11,13,15,32H2,1-2H3,(H2,31,33);3,9,11,18H,4-8,10,26H2,1-2H3,(H2,25,28)/t16-,23+;11-,18+/m00/s1
• InChIKey: MMOOJFSALHTJJQ-HHJMGJBDSA-N
• XLogP: 6.45
• TPSA: 229.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.90
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one?

The IUPAC name of 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one (CID 165029966) is 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one.

What is the SMILES notation for 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one?

The canonical SMILES for 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4c(c(-c5cc(N)nc(Cl)c5Cl)cn4Cc4ccccc4)c(=O)n3C)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3cc(N)nc(Cl)c3Cl)=CC4)CC2)[C@@H]1N.

What is the InChIKey of 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one?

The InChIKey is MMOOJFSALHTJJQ-HHJMGJBDSA-N. The full InChI is InChI=1S/C28H31Cl2N7O2.C22H26Cl2N6O2/c1-16-23(32)28(15-39-16)8-10-36(11-9-28)27-34-25-21(26(38)35(27)2)19(18-12-20(31)33-24(30)22(18)29)14-37(25)13-17-6-4-3-5-7-17;1-11-18(26)22(10-32-11)5-7-30(8-6-22)21-27-14-4-3-12(16(14)20(31)29(21)2)13-9-15(25)28-19(24)17(13)23/h3-7,12,14,16,23H,8-11,13,15,32H2,1-2H3,(H2,31,33);3,9,11,18H,4-8,10,26H2,1-2H3,(H2,25,28)/t16-,23+;11-,18+/m00/s1.

What are the key properties of 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one?

5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 1045.90 g/mol, XLogP of 6.45, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 165029966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).