1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C62H59ClF2N12O5 — CID 167457522

IUPAC1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cc(CC(C)c5nccc(C)c5-n5c(=O)nc(N6CCN(C(=O)C=C)C[C@@H]6C)c6cc(F)c(-c7c(O)cccc7F)nc65)c5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C62H59ClF2N12O5/c1-8-14-38-15-11-12-17-47(38)76-48-31-40(44(63)29-41(48)58(69-61(76)81)73-23-21-72(22-24-73)50(79)9-2)52-35(5)27-39(55-43(52)32-67-71-55)28-36(6)54-57(34(4)19-20-66-54)77-60-42(30-46(65)56(68-60)53-45(64)16-13-18-49(53)78)59(70-62(77)82)75-26-25-74(33-37(75)7)51(80)10-3/h9-13,15-20,27,29-32,36-37,78H,2-3,8,14,21-26,28,33H2,1,4-7H3,(H,67,71)/t36?,37-/m0/s1
InChIKeyURVPUEJKYVSLKH-RWXFGYRSSA-N
MW1125.68 g/mol
LogP9.70
Rot. Bonds13

About 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167457522) has the molecular formula C62H59ClF2N12O5 and a molecular weight of 1125.68 g/mol. Its IUPAC name is 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID167457522
Molecular FormulaC62H59ClF2N12O5
Molecular Weight1125.68 g/mol
Exact Mass1124.44
IUPAC Name1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cc(CC(C)c5nccc(C)c5-n5c(=O)nc(N6CCN(C(=O)C=C)C[C@@H]6C)c6cc(F)c(-c7c(O)cccc7F)nc65)c5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C62H59ClF2N12O5/c1-8-14-38-15-11-12-17-47(38)76-48-31-40(44(63)29-41(48)58(69-61(76)81)73-23-21-72(22-24-73)50(79)9-2)52-35(5)27-39(55-43(52)32-67-71-55)28-36(6)54-57(34(4)19-20-66-54)77-60-42(30-46(65)56(68-60)53-45(64)16-13-18-49(53)78)59(70-62(77)82)75-26-25-74(33-37(75)7)51(80)10-3/h9-13,15-20,27,29-32,36-37,78H,2-3,8,14,21-26,28,33H2,1,4-7H3,(H,67,71)/t36?,37-/m0/s1
InChIKeyURVPUEJKYVSLKH-RWXFGYRSSA-N
XLogP9.70
TPSA191.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.68
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 167457522) is 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cc(CC(C)c5nccc(C)c5-n5c(=O)nc(N6CCN(C(=O)C=C)C[C@@H]6C)c6cc(F)c(-c7c(O)cccc7F)nc65)c5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is URVPUEJKYVSLKH-RWXFGYRSSA-N. The full InChI is InChI=1S/C62H59ClF2N12O5/c1-8-14-38-15-11-12-17-47(38)76-48-31-40(44(63)29-41(48)58(69-61(76)81)73-23-21-72(22-24-73)50(79)9-2)52-35(5)27-39(55-43(52)32-67-71-55)28-36(6)54-57(34(4)19-20-66-54)77-60-42(30-46(65)56(68-60)53-45(64)16-13-18-49(53)78)59(70-62(77)82)75-26-25-74(33-37(75)7)51(80)10-3/h9-13,15-20,27,29-32,36-37,78H,2-3,8,14,21-26,28,33H2,1,4-7H3,(H,67,71)/t36?,37-/m0/s1.
What are the key properties of 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1125.68 g/mol, XLogP of 9.70, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-[6-chloro-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1-(2-propylphenyl)quinazolin-7-yl]-5-methyl-1H-indazol-7-yl]propan-2-yl]-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167457522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).