N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C28H30FN7O2 — CID 118067205

IUPACN-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C28H30FN7O2/c1-3-12-35-13-15-36(16-14-35)24-9-8-20(18-23(24)29)32-28-33-26-22(10-11-30-26)27(34-28)38-21-7-5-6-19(17-21)31-25(37)4-2/h4-11,17-18H,2-3,12-16H2,1H3,(H,31,37)(H2,30,32,33,34)
InChIKeyXCZOVLROCQGVJH-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.29
Rot. Bonds9

About N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118067205) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID118067205
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC NameN-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3[nH]ccc23)c1
InChIInChI=1S/C28H30FN7O2/c1-3-12-35-13-15-36(16-14-35)24-9-8-20(18-23(24)29)32-28-33-26-22(10-11-30-26)27(34-28)38-21-7-5-6-19(17-21)31-25(37)4-2/h4-11,17-18H,2-3,12-16H2,1H3,(H,31,37)(H2,30,32,33,34)
InChIKeyXCZOVLROCQGVJH-UHFFFAOYSA-N
XLogP5.29
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118067205) is N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is XCZOVLROCQGVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-3-12-35-13-15-36(16-14-35)24-9-8-20(18-23(24)29)32-28-33-26-22(10-11-30-26)27(34-28)38-21-7-5-6-19(17-21)31-25(37)4-2/h4-11,17-18H,2-3,12-16H2,1H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 515.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118067205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).