N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

C27H21F2N7O2 — CID 155308962

IUPACN-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)cc3)c3c(N)ncnc3n2C)c(F)c1
InChIInChI=1S/C27H21F2N7O2/c1-14(2)26(37)35-17-6-9-19(20(29)10-17)23-21(22-24(30)33-13-34-25(22)36(23)3)15-4-7-18(8-5-15)38-27-31-11-16(28)12-32-27/h4-13H,1H2,2-3H3,(H,35,37)(H2,30,33,34)
InChIKeyDYTCXCVLFOIKNS-UHFFFAOYSA-N
MW513.51 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 155308962) has the molecular formula C27H21F2N7O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
PubChem CID155308962
Molecular FormulaC27H21F2N7O2
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC NameN-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)cc3)c3c(N)ncnc3n2C)c(F)c1
InChIInChI=1S/C27H21F2N7O2/c1-14(2)26(37)35-17-6-9-19(20(29)10-17)23-21(22-24(30)33-13-34-25(22)36(23)3)15-4-7-18(8-5-15)38-27-31-11-16(28)12-32-27/h4-13H,1H2,2-3H3,(H,35,37)(H2,30,33,34)
InChIKeyDYTCXCVLFOIKNS-UHFFFAOYSA-N
XLogP5.26
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 155308962) is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)cc3)c3c(N)ncnc3n2C)c(F)c1.
What is the InChIKey of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?
The InChIKey is DYTCXCVLFOIKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c1-14(2)26(37)35-17-6-9-19(20(29)10-17)23-21(22-24(30)33-13-34-25(22)36(23)3)15-4-7-18(8-5-15)38-27-31-11-16(28)12-32-27/h4-13H,1H2,2-3H3,(H,35,37)(H2,30,33,34).
What are the key properties of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 513.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).