[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane

C52H73BrN10O6Sn — CID 159354199

About [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane

[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane (PubChem CID 159354199) has the molecular formula C52H73BrN10O6Sn and a molecular weight of 1132.83 g/mol. Its IUPAC name is [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane.

Molecular Properties

• Compound Name: [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane
• PubChem CID: 159354199
• Molecular Formula: C52H73BrN10O6Sn
• Molecular Weight: 1132.83 g/mol
• Exact Mass: 1132.39
• IUPAC Name: [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane
• SMILES: CC#C[Sn](CCCC)(CCCC)CCCC.CC#Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc1NC.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
• InChI: InChI=1S/C20H23N5O3.C17H20BrN5O3.3C4H9.C3H3.Sn/c1-4-5-15-13-22-20(24-18(15)21-2)23-16-7-6-14(12-17(16)27-3)19(26)25-8-10-28-11-9-25;1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23;3*1-3-4-2;1-3-2;/h6-7,12-13H,8-11H2,1-3H3,(H2,21,22,23,24);3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22);3*1,3-4H2,2H3;1H3
• InChIKey: LHSHUGNYIKUSOL-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 177.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.83
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane?

The IUPAC name of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane (CID 159354199) is [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane.

What is the SMILES notation for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane?

The canonical SMILES for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane is CC#C[Sn](CCCC)(CCCC)CCCC.CC#Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc1NC.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br.

What is the InChIKey of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane?

The InChIKey is LHSHUGNYIKUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.C17H20BrN5O3.3C4H9.C3H3.Sn/c1-4-5-15-13-22-20(24-18(15)21-2)23-16-7-6-14(12-17(16)27-3)19(26)25-8-10-28-11-9-25;1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23;3*1-3-4-2;1-3-2;/h6-7,12-13H,8-11H2,1-3H3,(H2,21,22,23,24);3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22);3*1,3-4H2,2H3;1H3;.

What are the key properties of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane?

[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane has a molecular weight of 1132.83 g/mol, XLogP of 10.02, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[3-methoxy-4-[[4-(methylamino)-5-prop-1-ynylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;tributyl(prop-1-ynyl)stannane is sourced from PubChem (CID 159354199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).