4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane

C49H58ClN15O4 — CID 159359703

About 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane

4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane (PubChem CID 159359703) has the molecular formula C49H58ClN15O4 and a molecular weight of 956.56 g/mol. Its IUPAC name is 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane.

Molecular Properties

• Compound Name: 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane
• PubChem CID: 159359703
• Molecular Formula: C49H58ClN15O4
• Molecular Weight: 956.56 g/mol
• Exact Mass: 955.45
• IUPAC Name: 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane
• SMILES: C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(N)nc(Cc3cc(C4CC4)nn3C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(N)nc(Cl)c12.Cn1nc(C2CC2)cc1N
• InChI: InChI=1S/C24H25N7O2.C16H14ClN5O2.C7H11N3.2CH4/c1-11-21(12(2)33-30-11)16-9-18-15(10-20(16)32-4)22-19(27-24(25)28-23(22)26-18)8-14-7-17(13-5-6-13)29-31(14)3;1-6-12(7(2)24-22-6)9-4-10-8(5-11(9)23-3)13-14(17)20-16(18)21-15(13)19-10;1-10-7(8)4-6(9-10)5-2-3-5;;/h7,9-10,13H,5-6,8H2,1-4H3,(H3,25,26,27,28);4-5H,1-3H3,(H3,18,19,20,21);4-5H,2-3,8H2,1H3;2*1H4
• InChIKey: LIJMGEVFNBQJRZ-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 267.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.56
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane?

The IUPAC name of 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane (CID 159359703) is 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane.

What is the SMILES notation for 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane?

The canonical SMILES for 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane is C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(N)nc(Cc3cc(C4CC4)nn3C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(N)nc(Cl)c12.Cn1nc(C2CC2)cc1N.

What is the InChIKey of 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane?

The InChIKey is LIJMGEVFNBQJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.C16H14ClN5O2.C7H11N3.2CH4/c1-11-21(12(2)33-30-11)16-9-18-15(10-20(16)32-4)22-19(27-24(25)28-23(22)26-18)8-14-7-17(13-5-6-13)29-31(14)3;1-6-12(7(2)24-22-6)9-4-10-8(5-11(9)23-3)13-14(17)20-16(18)21-15(13)19-10;1-10-7(8)4-6(9-10)5-2-3-5;;/h7,9-10,13H,5-6,8H2,1-4H3,(H3,25,26,27,28);4-5H,1-3H3,(H3,18,19,20,21);4-5H,2-3,8H2,1H3;2*1H4.

What are the key properties of 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane?

4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane has a molecular weight of 956.56 g/mol, XLogP of 9.95, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;3-cyclopropyl-1-methylpyrazol-5-amine;4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-amine;methane is sourced from PubChem (CID 159359703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).