5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine

C61H61BrCl4N12O8 — CID 165086893

About 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine

5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine (PubChem CID 165086893) has the molecular formula C61H61BrCl4N12O8 and a molecular weight of 1311.95 g/mol. Its IUPAC name is 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine
• PubChem CID: 165086893
• Molecular Formula: C61H61BrCl4N12O8
• Molecular Weight: 1311.95 g/mol
• Exact Mass: 1308.27
• IUPAC Name: 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine
• SMILES: COc1ccc(COc2nc(Cl)nc3c2C(c2ccnc(C)c2Cl)=CC3)cc1.COc1ccc(COc2nc(Cl)nc3c2c(Br)cn3C(=O)OC(C)(C)C)cc1.C[C@@H]1OCC2(CCN(c3nc4c(c(=O)[nH]3)C(c3ccnc(N)c3Cl)=CC4)CC2)[C@@H]1N
• InChI: InChI=1S/C21H17Cl2N3O2.C21H25ClN6O2.C19H19BrClN3O4/c1-12-19(22)16(9-10-24-12)15-7-8-17-18(15)20(26-21(23)25-17)28-11-13-3-5-14(27-2)6-4-13;1-11-17(23)21(10-30-11)5-8-28(9-6-21)20-26-14-3-2-12(15(14)19(29)27-20)13-4-7-25-18(24)16(13)22;1-19(2,3)28-18(25)24-9-13(20)14-15(24)22-17(21)23-16(14)27-10-11-5-7-12(26-4)8-6-11/h3-7,9-10H,8,11H2,1-2H3;2,4,7,11,17H,3,5-6,8-10,23H2,1H3,(H2,24,25)(H,26,27,29);5-9H,10H2,1-4H3/t;11-,17+;/m.0./s1
• InChIKey: WAYUNBFAETYRQF-SGGWVHSESA-N
• XLogP: 12.00
• TPSA: 255.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.95
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine?

The IUPAC name of 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine (CID 165086893) is 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine.

What is the SMILES notation for 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine?

The canonical SMILES for 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine is COc1ccc(COc2nc(Cl)nc3c2C(c2ccnc(C)c2Cl)=CC3)cc1.COc1ccc(COc2nc(Cl)nc3c2c(Br)cn3C(=O)OC(C)(C)C)cc1.C[C@@H]1OCC2(CCN(c3nc4c(c(=O)[nH]3)C(c3ccnc(N)c3Cl)=CC4)CC2)[C@@H]1N.

What is the InChIKey of 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine?

The InChIKey is WAYUNBFAETYRQF-SGGWVHSESA-N. The full InChI is InChI=1S/C21H17Cl2N3O2.C21H25ClN6O2.C19H19BrClN3O4/c1-12-19(22)16(9-10-24-12)15-7-8-17-18(15)20(26-21(23)25-17)28-11-13-3-5-14(27-2)6-4-13;1-11-17(23)21(10-30-11)5-8-28(9-6-21)20-26-14-3-2-12(15(14)19(29)27-20)13-4-7-25-18(24)16(13)22;1-19(2,3)28-18(25)24-9-13(20)14-15(24)22-17(21)23-16(14)27-10-11-5-7-12(26-4)8-6-11/h3-7,9-10H,8,11H2,1-2H3;2,4,7,11,17H,3,5-6,8-10,23H2,1H3,(H2,24,25)(H,26,27,29);5-9H,10H2,1-4H3/t;11-,17+;/m.0./s1.

What are the key properties of 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine?

5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine has a molecular weight of 1311.95 g/mol, XLogP of 12.00, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-3-chloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3,7-dihydrocyclopenta[d]pyrimidin-4-one;tert-butyl 5-bromo-2-chloro-4-[(4-methoxyphenyl)methoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-5-(3-chloro-2-methyl-4-pyridinyl)-4-[(4-methoxyphenyl)methoxy]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 165086893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).