C169H276N50O14 — CID 161039843
2-[2-[4-[6-amino-2-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 161039843) has the molecular formula C169H276N50O14 and a molecular weight of 3232.40 g/mol. Its IUPAC name is 2-[2-[4-[6-amino-2-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine.
| Compound Name | 2-[2-[4-[6-amino-2-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine |
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| PubChem CID | 161039843 |
| Molecular Formula | C169H276N50O14 |
| Molecular Weight | 3232.40 g/mol |
| Exact Mass | 3230.24 |
| IUPAC Name | 2-[2-[4-[6-amino-2-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-ethoxyethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-N-[[4-[[3-(oxan-4-ylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine |
| SMILES | CCOCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCN4CCOCC4)cc3)n2)CC1.CCOCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCOCC4)cc3)n2)CC1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCN3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2ccc(CNCCCN3CCOCC3)cc2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2ccc(CNCCCNC3CCOCC3)cc2)n1 |
| InChI | InChI=1S/C30H49N9O2.C29H47N9O2.C28H46N8O3.C28H46N8O2.C27H44N8O3.C27H44N8O2/c31-28-22-29(39-14-12-37(13-15-39)10-11-38-16-20-41-21-17-38)36-30(35-28)34-24-26-4-2-25(3-5-26)23-32-8-1-9-33-27-6-18-40-19-7-27;30-27-22-28(38-12-10-36(11-13-38)8-9-37-16-20-40-21-17-37)34-29(33-27)32-24-26-4-2-25(3-5-26)23-31-6-1-7-35-14-18-39-19-15-35;29-26-20-27(36-12-10-35(11-13-36)14-18-39-19-15-37)34-28(33-26)32-22-24-4-2-23(3-5-24)21-30-8-1-9-31-25-6-16-38-17-7-25;1-2-37-19-16-35-12-14-36(15-13-35)27-20-26(29)33-28(34-27)32-22-24-6-4-23(5-7-24)21-30-10-3-11-31-25-8-17-38-18-9-25;28-25-20-26(35-10-8-34(9-11-35)14-18-38-19-15-36)32-27(31-25)30-22-24-4-2-23(3-5-24)21-29-6-1-7-33-12-16-37-17-13-33;1-2-36-17-14-34-10-12-35(13-11-34)26-20-25(28)31-27(32-26)30-22-24-6-4-23(5-7-24)21-29-8-3-9-33-15-18-37-19-16-33/h2-5,22,27,32-33H,1,6-21,23-24H2,(H3,31,34,35,36);2-5,22,31H,1,6-21,23-24H2,(H3,30,32,33,34);2-5,20,25,30-31,37H,1,6-19,21-22H2,(H3,29,32,33,34);4-7,20,25,30-31H,2-3,8-19,21-22H2,1H3,(H3,29,32,33,34);2-5,20,29,36H,1,6-19,21-22H2,(H3,28,30,31,32);4-7,20,29H,2-3,8-19,21-22H2,1H3,(H3,28,30,31,32) |
| InChIKey | UASVOCBEAPAZQY-UHFFFAOYSA-N |
| XLogP | 7.69 |
| TPSA | 697.55 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 64 |
| Rotatable Bonds | 87 |
| Heavy Atoms | 233 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3232.40 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 64 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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