C159H179N33O16 — CID 159254955
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 159254955) has the molecular formula C159H179N33O16 and a molecular weight of 2808.40 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one.
| Compound Name | 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one |
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| PubChem CID | 159254955 |
| Molecular Formula | C159H179N33O16 |
| Molecular Weight | 2808.40 g/mol |
| Exact Mass | 2806.42 |
| IUPAC Name | 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidin-4-one |
| SMILES | CC#CCn1c(N2CCC[C@H](N)C2)cc2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21.CC#CCn1c(N2CCC[C@H](N)C2)cc2ncn(Cc3nccc4ccccc34)c(=O)c21.COc1cccc(C(=O)Cn2cnc3c(C(=O)N4CCOCC4)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.N[C@H]1CCCN(c2cc3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1 |
| InChI | InChI=1S/C30H38N6O5.C28H28N6O.C27H29N5O3.C25H26N6O.C25H31N5O3.C24H27N5O3/c1-20(2)9-11-36-27-26(32-19-35(30(27)39)18-24(37)21-6-4-8-23(16-21)40-3)25(29(38)33-12-14-41-15-13-33)28(36)34-10-5-7-22(31)17-34;29-22-10-6-14-32(17-22)26-15-24-27(34(26)16-20-7-2-1-3-8-20)28(35)33(19-31-24)18-25-23-11-5-4-9-21(23)12-13-30-25;1-35-22-11-5-9-20(13-22)24(33)17-31-18-29-23-14-25(30-12-6-10-21(28)16-30)32(26(23)27(31)34)15-19-7-3-2-4-8-19;1-2-3-13-31-23(29-12-6-8-19(26)15-29)14-21-24(31)25(32)30(17-28-21)16-22-20-9-5-4-7-18(20)10-11-27-22;1-17(2)9-11-30-23(28-10-5-7-19(26)14-28)13-21-24(30)25(32)29(16-27-21)15-22(31)18-6-4-8-20(12-18)33-3;1-3-4-11-29-22(27-10-6-8-18(25)14-27)13-20-23(29)24(31)28(16-26-20)15-21(30)17-7-5-9-19(12-17)32-2/h4,6,8-9,16,19,22H,5,7,10-15,17-18,31H2,1-3H3;1-5,7-9,11-13,15,19,22H,6,10,14,16-18,29H2;2-5,7-9,11,13-14,18,21H,6,10,12,15-17,28H2,1H3;4-5,7,9-11,14,17,19H,6,8,12-13,15-16,26H2,1H3;4,6,8-9,12-13,16,19H,5,7,10-11,14-15,26H2,1-3H3;5,7,9,12-13,16,18H,6,8,10-11,14-15,25H2,1-2H3/t2*22-;21-;2*19-;18-/m000000/s1 |
| InChIKey | KVTUABFKJZUEPU-XKIBYKFOSA-N |
| XLogP | 17.06 |
| TPSA | 575.00 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2808.40 |
| LogP ≤ 5 | 17.06 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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