(Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C55H50F2N20O4 — CID 175619053

About (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

(Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175619053) has the molecular formula C55H50F2N20O4 and a molecular weight of 1093.14 g/mol. Its IUPAC name is (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175619053
• Molecular Formula: C55H50F2N20O4
• Molecular Weight: 1093.14 g/mol
• Exact Mass: 1092.43
• IUPAC Name: (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2ncc3ncnc(Nc4ccc(Oc5ccn6nc(/C=C\C(=O)N7CCN(c8ncc9ncnc(Nc%10ccc(Oc%11ccn%12ncnc%12c%11)c(C)c%10F)c9n8)[C@@H](C)C7)nc6c5)c(C)c4F)c3n2)C[C@H]1C
• InChI: InChI=1S/C55H50F2N20O4/c1-7-46(78)74-25-32(4)75(26-31(74)3)55-59-23-40-51(70-55)53(64-28-61-40)67-38-9-11-42(34(6)49(38)57)81-36-15-17-77-45(21-36)68-43(71-77)12-13-47(79)72-18-19-73(30(2)24-72)54-58-22-39-50(69-54)52(63-27-60-39)66-37-8-10-41(33(5)48(37)56)80-35-14-16-76-44(20-35)62-29-65-76/h7-17,20-23,27-32H,1,18-19,24-26H2,2-6H3,(H,60,63,66)(H,61,64,67)/b13-12-/t30-,31+,32+/m0/s1
• InChIKey: WQHVQSLNBMMESR-KOQALRRRSA-N
• XLogP: 7.57
• TPSA: 253.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.14
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 175619053) is (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)N(c2ncc3ncnc(Nc4ccc(Oc5ccn6nc(/C=C\C(=O)N7CCN(c8ncc9ncnc(Nc%10ccc(Oc%11ccn%12ncnc%12c%11)c(C)c%10F)c9n8)[C@@H](C)C7)nc6c5)c(C)c4F)c3n2)C[C@H]1C.

What is the InChIKey of (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is WQHVQSLNBMMESR-KOQALRRRSA-N. The full InChI is InChI=1S/C55H50F2N20O4/c1-7-46(78)74-25-32(4)75(26-31(74)3)55-59-23-40-51(70-55)53(64-28-61-40)67-38-9-11-42(34(6)49(38)57)81-36-15-17-77-45(21-36)68-43(71-77)12-13-47(79)72-18-19-73(30(2)24-72)54-58-22-39-50(69-54)52(63-27-60-39)66-37-8-10-41(33(5)48(37)56)80-35-14-16-76-44(20-35)62-29-65-76/h7-17,20-23,27-32H,1,18-19,24-26H2,2-6H3,(H,60,63,66)(H,61,64,67)/b13-12-/t30-,31+,32+/m0/s1.

What are the key properties of (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

(Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1093.14 g/mol, XLogP of 7.57, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[7-[4-[[6-[(2R,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[(3S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175619053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).