N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole

C51H56N14O4 — CID 144912823

About N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole

N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 144912823) has the molecular formula C51H56N14O4 and a molecular weight of 929.10 g/mol. Its IUPAC name is N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
• PubChem CID: 144912823
• Molecular Formula: C51H56N14O4
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.46
• IUPAC Name: N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
• SMILES: CCn1nc2cc1Nc1nc(nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c13)CCC2C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)C)nn3C3CC3)c12
• InChI: InChI=1S/C26H29N7O2.C25H27N7O2/c1-12(2)19-11-22(33(31-19)16-7-8-16)30-26-24-17-10-21(34-6)18(23-13(3)32-35-14(23)4)9-20(17)29-25(24)27-15(5)28-26;1-6-32-21-11-17(30-32)12(2)7-8-20-27-24-23(25(28-20)29-21)15-10-19(33-5)16(9-18(15)26-24)22-13(3)31-34-14(22)4/h9-12,16H,7-8H2,1-6H3,(H2,27,28,29,30);9-12H,6-8H2,1-5H3,(H2,26,27,28,29)
• InChIKey: BJKPYJJULQUKMV-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 213.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.10
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?

The IUPAC name of N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole (CID 144912823) is N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole is CCn1nc2cc1Nc1nc(nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c13)CCC2C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)C)nn3C3CC3)c12.

What is the InChIKey of N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?

The InChIKey is BJKPYJJULQUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2.C25H27N7O2/c1-12(2)19-11-22(33(31-19)16-7-8-16)30-26-24-17-10-21(34-6)18(23-13(3)32-35-14(23)4)9-20(17)29-25(24)27-15(5)28-26;1-6-32-21-11-17(30-32)12(2)7-8-20-27-24-23(25(28-20)29-21)15-10-19(33-5)16(9-18(15)26-24)22-13(3)31-34-14(22)4/h9-12,16H,7-8H2,1-6H3,(H2,27,28,29,30);9-12H,6-8H2,1-5H3,(H2,26,27,28,29).

What are the key properties of N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole?

N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 929.10 g/mol, XLogP of 11.50, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropyl-3-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine;4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 144912823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).