N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide

C50H37F3N12O6 — CID 167248014

IUPACN-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
SMILESC#CC(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OCCc2ccnc(Oc3ccc(-c4cnc(N)nc4-c4ccc(NC(=O)C(=C)F)cc4OC)cc3F)n2)c1
InChIInChI=1S/C50H37F3N12O6/c1-5-42(66)62-31-8-11-34(45-43(46(54)60-25-59-45)29-7-13-39(37(53)21-29)70-49-56-17-14-26(2)61-49)41(23-31)69-19-16-30-15-18-57-50(64-30)71-38-12-6-28(20-36(38)52)35-24-58-48(55)65-44(35)33-10-9-32(22-40(33)68-4)63-47(67)27(3)51/h1,6-15,17-18,20-25H,3,16,19H2,2,4H3,(H,62,66)(H,63,67)(H2,54,59,60)(H2,55,58,65)
InChIKeyVOYFQVHWOANSPP-UHFFFAOYSA-N
MW958.92 g/mol
LogP8.47
Rot. Bonds16

About N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide

N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide (PubChem CID 167248014) has the molecular formula C50H37F3N12O6 and a molecular weight of 958.92 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
PubChem CID167248014
Molecular FormulaC50H37F3N12O6
Molecular Weight958.92 g/mol
Exact Mass958.29
IUPAC NameN-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide
SMILESC#CC(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OCCc2ccnc(Oc3ccc(-c4cnc(N)nc4-c4ccc(NC(=O)C(=C)F)cc4OC)cc3F)n2)c1
InChIInChI=1S/C50H37F3N12O6/c1-5-42(66)62-31-8-11-34(45-43(46(54)60-25-59-45)29-7-13-39(37(53)21-29)70-49-56-17-14-26(2)61-49)41(23-31)69-19-16-30-15-18-57-50(64-30)71-38-12-6-28(20-36(38)52)35-24-58-48(55)65-44(35)33-10-9-32(22-40(33)68-4)63-47(67)27(3)51/h1,6-15,17-18,20-25H,3,16,19H2,2,4H3,(H,62,66)(H,63,67)(H2,54,59,60)(H2,55,58,65)
InChIKeyVOYFQVHWOANSPP-UHFFFAOYSA-N
XLogP8.47
TPSA250.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.92
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide (CID 167248014) is N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide is C#CC(=O)Nc1ccc(-c2ncnc(N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)c(OCCc2ccnc(Oc3ccc(-c4cnc(N)nc4-c4ccc(NC(=O)C(=C)F)cc4OC)cc3F)n2)c1.
What is the InChIKey of N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?
The InChIKey is VOYFQVHWOANSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37F3N12O6/c1-5-42(66)62-31-8-11-34(45-43(46(54)60-25-59-45)29-7-13-39(37(53)21-29)70-49-56-17-14-26(2)61-49)41(23-31)69-19-16-30-15-18-57-50(64-30)71-38-12-6-28(20-36(38)52)35-24-58-48(55)65-44(35)33-10-9-32(22-40(33)68-4)63-47(67)27(3)51/h1,6-15,17-18,20-25H,3,16,19H2,2,4H3,(H,62,66)(H,63,67)(H2,54,59,60)(H2,55,58,65).
What are the key properties of N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide?
N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide has a molecular weight of 958.92 g/mol, XLogP of 8.47, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-[4-[2-[2-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-5-(prop-2-ynoylamino)phenoxy]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]pyrimidin-4-yl]-3-methoxyphenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 167248014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).